Molecule SMILES: CC1=CC2(O)CC2(O)C1
Rotational constants A, B, C (GHz): 2.85319, 1.36939, 1.11828
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1152.7142
Zero-point vibrational energy (Hartree): 0.157531
Internal energy at 0 K (Hartree): -423.021595
Internal energy at 298.15 K (Hartree): -423.012692
Enthalpy at 298.15 K (Hartree): -423.011748
Free energy at 298.15 K (Hartree): -423.054377
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1858.8717932271
Atomization energy at 298.15 K (kcal/mol): -1870.1719752991
Atomization enthalpy at 298.15 K (kcal/mol): -1880.8408833171
Atomization free energy at 298.15 K (kcal/mol): -1729.931871416