Molecule SMILES: CC1(CC=O)NC1C=O
Rotational constants A, B, C (GHz): 3.73688, 0.87459, 0.81533
Dipole moment mu (Debye): 3.1175
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1414.7611
Zero-point vibrational energy (Hartree): 0.144303
Internal energy at 0 K (Hartree): -439.076613
Internal energy at 298.15 K (Hartree): -439.066876
Enthalpy at 298.15 K (Hartree): -439.065932
Free energy at 298.15 K (Hartree): -439.112223
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1744.7919120451
Atomization energy at 298.15 K (kcal/mol): -1754.679571358
Atomization enthalpy at 298.15 K (kcal/mol): -1764.755483371
Atomization free energy at 298.15 K (kcal/mol): -1624.003959653