Molecule SMILES: CC(O)C1(C)CN2CC12
Rotational constants A, B, C (GHz): 2.62156, 1.27218, 1.20497
Dipole moment mu (Debye): 1.906
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1187.0672
Zero-point vibrational energy (Hartree): 0.193123
Internal energy at 0 K (Hartree): -404.300019
Internal energy at 298.15 K (Hartree): -404.290566
Enthalpy at 298.15 K (Hartree): -404.289622
Free energy at 298.15 K (Hartree): -404.333727
Heat capacity at 298.15 K (cal/mol K): 36.733
Atomization energy at 0 K (kcal/mol): -2020.9718006341
Atomization energy at 298.15 K (kcal/mol): -2034.592510988
Atomization enthalpy at 298.15 K (kcal/mol): -2047.040407021
Atomization free energy at 298.15 K (kcal/mol): -1872.504426252