Molecule SMILES: CC1C2CC(=O)CC1O2
Rotational constants A, B, C (GHz): 2.41113, 1.61534, 1.46157
Dipole moment mu (Debye): 2.577
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1009.8416
Zero-point vibrational energy (Hartree): 0.15989
Internal energy at 0 K (Hartree): -423.043235
Internal energy at 298.15 K (Hartree): -423.035375
Enthalpy at 298.15 K (Hartree): -423.034431
Free energy at 298.15 K (Hartree): -423.075605
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1872.4510879871
Atomization energy at 298.15 K (kcal/mol): -1884.4057619461
Atomization enthalpy at 298.15 K (kcal/mol): -1895.074669964
Atomization free energy at 298.15 K (kcal/mol): -1743.2526324681