Molecule SMILES: NC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.80871, 2.14696, 1.79744
Dipole moment mu (Debye): 4.414
Isotropic polarizability alpha (Bohr^3): 54.82
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 717.4239
Zero-point vibrational energy (Hartree): 0.113348
Internal energy at 0 K (Hartree): -361.73529
Internal energy at 298.15 K (Hartree): -361.728149
Enthalpy at 298.15 K (Hartree): -361.727204
Free energy at 298.15 K (Hartree): -361.766418
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1338.647379448
Atomization energy at 298.15 K (kcal/mol): -1346.608586131
Atomization enthalpy at 298.15 K (kcal/mol): -1354.313141633
Atomization free energy at 298.15 K (kcal/mol): -1246.6721303