Molecule SMILES: CC1=CC2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.44048, 1.62493, 1.36243
Dipole moment mu (Debye): 2.2999
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1038.0977
Zero-point vibrational energy (Hartree): 0.159583
Internal energy at 0 K (Hartree): -423.019967
Internal energy at 298.15 K (Hartree): -423.011586
Enthalpy at 298.15 K (Hartree): -423.010642
Free energy at 298.15 K (Hartree): -423.052394
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1857.8502085751
Atomization energy at 298.15 K (kcal/mol): -1869.4779503451
Atomization enthalpy at 298.15 K (kcal/mol): -1880.1468583631
Atomization free energy at 298.15 K (kcal/mol): -1728.6875210691