Molecule SMILES: CC1C2CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.70666, 1.49529, 1.20187
Dipole moment mu (Debye): 2.4998
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1082.3196
Zero-point vibrational energy (Hartree): 0.159082
Internal energy at 0 K (Hartree): -423.037564
Internal energy at 298.15 K (Hartree): -423.029293
Enthalpy at 298.15 K (Hartree): -423.028349
Free energy at 298.15 K (Hartree): -423.069902
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1868.892484448
Atomization energy at 298.15 K (kcal/mol): -1880.5892522081
Atomization enthalpy at 298.15 K (kcal/mol): -1891.258160226
Atomization free energy at 298.15 K (kcal/mol): -1739.6739486411