Molecule SMILES: CC1(CO)NC1CC=O
Rotational constants A, B, C (GHz): 2.98781, 0.85574, 0.73916
Dipole moment mu (Debye): 4.8218
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1557.1384
Zero-point vibrational energy (Hartree): 0.16814
Internal energy at 0 K (Hartree): -440.266442
Internal energy at 298.15 K (Hartree): -440.255999
Enthalpy at 298.15 K (Hartree): -440.255055
Free energy at 298.15 K (Hartree): -440.302845
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1863.568698092
Atomization energy at 298.15 K (kcal/mol): -1874.790441539
Atomization enthalpy at 298.15 K (kcal/mol): -1886.052345562
Atomization free energy at 298.15 K (kcal/mol): -1729.907398565