Molecule SMILES: CC12OC1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.98528, 1.3693, 1.25844
Dipole moment mu (Debye): 4.7477
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1014.9271
Zero-point vibrational energy (Hartree): 0.123938
Internal energy at 0 K (Hartree): -437.857365
Internal energy at 298.15 K (Hartree): -437.849891
Enthalpy at 298.15 K (Hartree): -437.848947
Free energy at 298.15 K (Hartree): -437.889113
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1607.5544387271
Atomization energy at 298.15 K (kcal/mol): -1617.0850454191
Atomization enthalpy at 298.15 K (kcal/mol): -1625.974965422
Atomization free energy at 298.15 K (kcal/mol): -1497.714008349