Molecule SMILES: CC(=O)C12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.19506, 1.42304, 1.17485
Dipole moment mu (Debye): 2.4133
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1094.9708
Zero-point vibrational energy (Hartree): 0.158988
Internal energy at 0 K (Hartree): -423.025952
Internal energy at 298.15 K (Hartree): -423.017757
Enthalpy at 298.15 K (Hartree): -423.016813
Free energy at 298.15 K (Hartree): -423.05961
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1861.6058499401
Atomization energy at 298.15 K (kcal/mol): -1873.3503083841
Atomization enthalpy at 298.15 K (kcal/mol): -1884.019216402
Atomization free energy at 298.15 K (kcal/mol): -1733.2156260131