Molecule SMILES: CC1CC(C=O)=CC1O
Rotational constants A, B, C (GHz): 3.15521, 1.06863, 0.87649
Dipole moment mu (Debye): 3.5299
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1336.2882
Zero-point vibrational energy (Hartree): 0.158277
Internal energy at 0 K (Hartree): -423.052386
Internal energy at 298.15 K (Hartree): -423.043196
Enthalpy at 298.15 K (Hartree): -423.042252
Free energy at 298.15 K (Hartree): -423.086438
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -1878.1934228461
Atomization energy at 298.15 K (kcal/mol): -1889.3135098351
Atomization enthalpy at 298.15 K (kcal/mol): -1899.9824178531
Atomization free energy at 298.15 K (kcal/mol): -1750.050437465