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C9H10N2
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data/MD/6151/MD_1328053828533783752466151.json
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data/MD/6274/MD_1257405473697729972116274.json
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{"conformation-identifier": "S0-S1", "dipole-moment": [-8.281317845614213, -0.17416551228935262, 0.2890815164069847], "electronic-spatial-extent": 2305.3052, "isotropic-polarizability": [202.861886, -0.65373213, 101.248619, 202.861886, -0.65373213, 101.248619], "mulliken-charges": [[-0.547508], [-0.467336], [-0.550922], [0.414713], [-0.286564], [-0.324515], [-0.1463], [-0.166002], [-0.036241], [0.054963], [-0.2925], [0.236843], [0.280904], [0.221094], [0.228503], [0.234298], [0.256599], [0.194891], [0.229501], [0.242895], [0.222684]], "quadrupole-moment": [[-92.6817, 0.0786, 0.2634], [0.0786, -57.9639, 1.0966], [0.2634, 1.0966, -67.8523]], "rotational-constants": [3.4414156, 0.5771815, 0.501979], "hash": "12574054736977299721162741203970429503849036939150067077920612616287607405814505811292663454206641273815982004956781646729776125107028987384883944193485415", "id": "MD_1257405473697729972116274"}
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{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
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