Molecule SMILES: CC1CC1(CO)NC=O
Rotational constants A, B, C (GHz): 2.64099, 1.22105, 0.98672
Dipole moment mu (Debye): 4.9098
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1265.8011
Zero-point vibrational energy (Hartree): 0.170104
Internal energy at 0 K (Hartree): -440.29736
Internal energy at 298.15 K (Hartree): -440.287724
Enthalpy at 298.15 K (Hartree): -440.286779
Free energy at 298.15 K (Hartree): -440.331882
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1882.9700213541
Atomization energy at 298.15 K (kcal/mol): -1894.6981645641
Atomization enthalpy at 298.15 K (kcal/mol): -1905.9594410781
Atomization free energy at 298.15 K (kcal/mol): -1748.1283773981