Molecule SMILES: CC(C1CN1C)C(C)=O
Rotational constants A, B, C (GHz): 2.13174, 1.354, 1.09642
Dipole moment mu (Debye): 2.3837
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1258.2618
Zero-point vibrational energy (Hartree): 0.191316
Internal energy at 0 K (Hartree): -404.334038
Internal energy at 298.15 K (Hartree): -404.323494
Enthalpy at 298.15 K (Hartree): -404.32255
Free energy at 298.15 K (Hartree): -404.369882
Heat capacity at 298.15 K (cal/mol K): 38.082
Atomization energy at 0 K (kcal/mol): -2042.3190293051
Atomization energy at 298.15 K (kcal/mol): -2055.25512734
Atomization enthalpy at 298.15 K (kcal/mol): -2067.703023373
Atomization free energy at 298.15 K (kcal/mol): -1895.1920141471