Molecule SMILES: CC1C2CC(O)C2C1=O
Rotational constants A, B, C (GHz): 2.12798, 1.73578, 1.41066
Dipole moment mu (Debye): 2.5168
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1032.2769
Zero-point vibrational energy (Hartree): 0.158307
Internal energy at 0 K (Hartree): -423.018136
Internal energy at 298.15 K (Hartree): -423.009454
Enthalpy at 298.15 K (Hartree): -423.00851
Free energy at 298.15 K (Hartree): -423.051682
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1856.7012395961
Atomization energy at 298.15 K (kcal/mol): -1868.1401011571
Atomization enthalpy at 298.15 K (kcal/mol): -1878.809009175
Atomization free energy at 298.15 K (kcal/mol): -1728.2407346611