Molecule SMILES: CC1C(C)N1CC(C)=O
Rotational constants A, B, C (GHz): 2.68247, 0.94926, 0.9186
Dipole moment mu (Debye): 2.9232
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1449.6986
Zero-point vibrational energy (Hartree): 0.190597
Internal energy at 0 K (Hartree): -404.341108
Internal energy at 298.15 K (Hartree): -404.330241
Enthalpy at 298.15 K (Hartree): -404.329297
Free energy at 298.15 K (Hartree): -404.378227
Heat capacity at 298.15 K (cal/mol K): 38.493
Atomization energy at 0 K (kcal/mol): -2046.7555179351
Atomization energy at 298.15 K (kcal/mol): -2059.4889305631
Atomization enthalpy at 298.15 K (kcal/mol): -2071.936826596
Atomization free energy at 298.15 K (kcal/mol): -1900.428576752