Molecule SMILES: CC1CC(=O)C=CC1O
Rotational constants A, B, C (GHz): 2.87986, 1.31785, 1.0679
Dipole moment mu (Debye): 3.5749
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1158.9153
Zero-point vibrational energy (Hartree): 0.159154
Internal energy at 0 K (Hartree): -423.061301
Internal energy at 298.15 K (Hartree): -423.052562
Enthalpy at 298.15 K (Hartree): -423.051618
Free energy at 298.15 K (Hartree): -423.094465
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1883.7876655811
Atomization energy at 298.15 K (kcal/mol): -1895.1907591291
Atomization enthalpy at 298.15 K (kcal/mol): -1905.8596671471
Atomization free energy at 298.15 K (kcal/mol): -1755.087452208