Molecule SMILES: c1cnoc(=O)n1
Rotational constants A, B, C (GHz): 5.94607, 3.05861, 2.0197
Dipole moment mu (Debye): 4.9976
Isotropic polarizability alpha (Bohr^3): 47.1
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.1176
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 560.0165
Zero-point vibrational energy (Hartree): 0.05554
Internal energy at 0 K (Hartree): -375.359407
Internal energy at 298.15 K (Hartree): -375.354211
Enthalpy at 298.15 K (Hartree): -375.353267
Free energy at 298.15 K (Hartree): -375.38892
Heat capacity at 298.15 K (cal/mol K): 18.138
Atomization energy at 0 K (kcal/mol): -954.858482485
Atomization energy at 298.15 K (kcal/mol): -959.596802944
Atomization enthalpy at 298.15 K (kcal/mol): -964.33700593
Atomization free energy at 298.15 K (kcal/mol): -894.989103813