Molecule SMILES: CC1=CC2C(O)C2(O)C1
Rotational constants A, B, C (GHz): 2.52157, 1.4164, 1.19232
Dipole moment mu (Debye): 3.0089
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1129.3528
Zero-point vibrational energy (Hartree): 0.158014
Internal energy at 0 K (Hartree): -423.019938
Internal energy at 298.15 K (Hartree): -423.011155
Enthalpy at 298.15 K (Hartree): -423.010211
Free energy at 298.15 K (Hartree): -423.052686
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1857.8320108141
Atomization energy at 298.15 K (kcal/mol): -1869.207493966
Atomization enthalpy at 298.15 K (kcal/mol): -1879.8764019841
Atomization free energy at 298.15 K (kcal/mol): -1728.8707536971