Molecule SMILES: CC1CN(CC=O)C1=O
Rotational constants A, B, C (GHz): 3.15501, 0.91892, 0.80664
Dipole moment mu (Debye): 3.0506
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1445.3422
Zero-point vibrational energy (Hartree): 0.145649
Internal energy at 0 K (Hartree): -439.117082
Internal energy at 298.15 K (Hartree): -439.107557
Enthalpy at 298.15 K (Hartree): -439.106613
Free energy at 298.15 K (Hartree): -439.152878
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1770.186573766
Atomization energy at 298.15 K (kcal/mol): -1780.207264987
Atomization enthalpy at 298.15 K (kcal/mol): -1790.283177
Atomization free energy at 298.15 K (kcal/mol): -1649.515338048