Molecule SMILES: CC1CC(O)(C1)C(C)=O
Rotational constants A, B, C (GHz): 2.97162, 1.14922, 0.98138
Dipole moment mu (Debye): 2.5945
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1308.2187
Zero-point vibrational energy (Hartree): 0.179381
Internal energy at 0 K (Hartree): -424.243351
Internal energy at 298.15 K (Hartree): -424.233262
Enthalpy at 298.15 K (Hartree): -424.232318
Free energy at 298.15 K (Hartree): -424.278668
Heat capacity at 298.15 K (cal/mol K): 37.523
Atomization energy at 0 K (kcal/mol): -1997.6830591171
Atomization energy at 298.15 K (kcal/mol): -2010.0161210031
Atomization enthalpy at 298.15 K (kcal/mol): -2021.8710210311
Atomization free energy at 298.15 K (kcal/mol): -1856.962910849