Molecule SMILES: CC1CC(=O)C11CC1O
Rotational constants A, B, C (GHz): 2.00665, 1.58616, 1.11035
Dipole moment mu (Debye): 2.9059
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1165.4144
Zero-point vibrational energy (Hartree): 0.156885
Internal energy at 0 K (Hartree): -423.021256
Internal energy at 298.15 K (Hartree): -423.011951
Enthalpy at 298.15 K (Hartree): -423.011007
Free energy at 298.15 K (Hartree): -423.055604
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1858.6590676761
Atomization energy at 298.15 K (kcal/mol): -1869.70699113
Atomization enthalpy at 298.15 K (kcal/mol): -1880.375899148
Atomization free energy at 298.15 K (kcal/mol): -1730.701824959