Molecule SMILES: CC1C(CC(C)=O)N1C
Rotational constants A, B, C (GHz): 2.83657, 0.98962, 0.83345
Dipole moment mu (Debye): 2.6784
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1461.8846
Zero-point vibrational energy (Hartree): 0.190929
Internal energy at 0 K (Hartree): -404.336538
Internal energy at 298.15 K (Hartree): -404.325766
Enthalpy at 298.15 K (Hartree): -404.324822
Free energy at 298.15 K (Hartree): -404.373244
Heat capacity at 298.15 K (cal/mol K): 38.324
Atomization energy at 0 K (kcal/mol): -2043.8878018051
Atomization energy at 298.15 K (kcal/mol): -2056.6808277881
Atomization enthalpy at 298.15 K (kcal/mol): -2069.128723821
Atomization free energy at 298.15 K (kcal/mol): -1897.3016994051