Molecule SMILES: CC1C2CC(C=O)C1O2
Rotational constants A, B, C (GHz): 2.55994, 1.58708, 1.32007
Dipole moment mu (Debye): 1.9655
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1035.0209
Zero-point vibrational energy (Hartree): 0.159343
Internal energy at 0 K (Hartree): -423.01355
Internal energy at 298.15 K (Hartree): -423.005447
Enthalpy at 298.15 K (Hartree): -423.004503
Free energy at 298.15 K (Hartree): -423.046385
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1853.8234833221
Atomization energy at 298.15 K (kcal/mol): -1865.6256725941
Atomization enthalpy at 298.15 K (kcal/mol): -1876.294580612
Atomization free energy at 298.15 K (kcal/mol): -1724.9168194881