Molecule SMILES: CC1CC(=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.10545, 1.73601, 1.13633
Dipole moment mu (Debye): 2.7272
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1121.7841
Zero-point vibrational energy (Hartree): 0.157614
Internal energy at 0 K (Hartree): -423.012523
Internal energy at 298.15 K (Hartree): -423.003676
Enthalpy at 298.15 K (Hartree): -423.002732
Free energy at 298.15 K (Hartree): -423.04669
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1853.1790315791
Atomization energy at 298.15 K (kcal/mol): -1864.514354155
Atomization enthalpy at 298.15 K (kcal/mol): -1875.183262173
Atomization free energy at 298.15 K (kcal/mol): -1725.108209733