Molecule SMILES: CC1C(=O)NC=C1C
Rotational constants A, B, C (GHz): 3.34917, 1.89322, 1.29278
Dipole moment mu (Debye): 3.302
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 948.1364
Zero-point vibrational energy (Hartree): 0.142115
Internal energy at 0 K (Hartree): -363.921414
Internal energy at 298.15 K (Hartree): -363.913254
Enthalpy at 298.15 K (Hartree): -363.91231
Free energy at 298.15 K (Hartree): -363.953734
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1687.9270464651
Atomization energy at 298.15 K (kcal/mol): -1697.915734727
Atomization enthalpy at 298.15 K (kcal/mol): -1707.399278244
Atomization free energy at 298.15 K (kcal/mol): -1574.45773154