Molecule SMILES: CC(CC=O)C1CN1C
Rotational constants A, B, C (GHz): 2.99138, 0.87888, 0.73957
Dipole moment mu (Debye): 2.4514
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1569.828
Zero-point vibrational energy (Hartree): 0.191156
Internal energy at 0 K (Hartree): -404.326179
Internal energy at 298.15 K (Hartree): -404.315653
Enthalpy at 298.15 K (Hartree): -404.314709
Free energy at 298.15 K (Hartree): -404.362748
Heat capacity at 298.15 K (cal/mol K): 37.444
Atomization energy at 0 K (kcal/mol): -2037.3874360741
Atomization energy at 298.15 K (kcal/mol): -2050.334829271
Atomization enthalpy at 298.15 K (kcal/mol): -2062.782725304
Atomization free energy at 298.15 K (kcal/mol): -1890.715364941