Molecule SMILES: CC1C2CC(O2)C1C=O
Rotational constants A, B, C (GHz): 2.73143, 1.47062, 1.17753
Dipole moment mu (Debye): 3.138
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1092.702
Zero-point vibrational energy (Hartree): 0.159552
Internal energy at 0 K (Hartree): -423.014128
Internal energy at 298.15 K (Hartree): -423.006095
Enthalpy at 298.15 K (Hartree): -423.005151
Free energy at 298.15 K (Hartree): -423.046976
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1854.1861835241
Atomization energy at 298.15 K (kcal/mol): -1866.0322984261
Atomization enthalpy at 298.15 K (kcal/mol): -1876.7012064441
Atomization free energy at 298.15 K (kcal/mol): -1725.287677307