Molecule SMILES: CC1C(O)CC11CC1O
Rotational constants A, B, C (GHz): 2.87503, 1.12397, 1.04266
Dipole moment mu (Debye): 1.8777
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1262.2197
Zero-point vibrational energy (Hartree): 0.180578
Internal energy at 0 K (Hartree): -424.192925
Internal energy at 298.15 K (Hartree): -424.183216
Enthalpy at 298.15 K (Hartree): -424.182272
Free energy at 298.15 K (Hartree): -424.227216
Heat capacity at 298.15 K (cal/mol K): 36.86
Atomization energy at 0 K (kcal/mol): -1966.0402902831
Atomization energy at 298.15 K (kcal/mol): -1978.6118055891
Atomization enthalpy at 298.15 K (kcal/mol): -1990.466705617
Atomization free energy at 298.15 K (kcal/mol): -1824.676317781