Molecule SMILES: O=C1NN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 4.39635, 1.09267, 0.92882
Dipole moment mu (Debye): 3.1344
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1187.6669
Zero-point vibrational energy (Hartree): 0.102559
Internal energy at 0 K (Hartree): -470.021439
Internal energy at 298.15 K (Hartree): -470.013954
Enthalpy at 298.15 K (Hartree): -470.01301
Free energy at 298.15 K (Hartree): -470.053954
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1413.304007705
Atomization energy at 298.15 K (kcal/mol): -1421.049351292
Atomization enthalpy at 298.15 K (kcal/mol): -1428.753279285
Atomization free energy at 298.15 K (kcal/mol): -1316.699624664