Molecule SMILES: N=C1CC=CC(O1)C=O
Rotational constants A, B, C (GHz): 2.36268, 1.68393, 1.31475
Dipole moment mu (Debye): 4.3014
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1008.4339
Zero-point vibrational energy (Hartree): 0.124117
Internal energy at 0 K (Hartree): -437.904493
Internal energy at 298.15 K (Hartree): -437.896544
Enthalpy at 298.15 K (Hartree): -437.895599
Free energy at 298.15 K (Hartree): -437.93756
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1637.127682879
Atomization energy at 298.15 K (kcal/mol): -1646.3602227961
Atomization enthalpy at 298.15 K (kcal/mol): -1655.24951529
Atomization free energy at 298.15 K (kcal/mol): -1528.1149368721