Molecule SMILES: CC1=CC2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.77052, 1.50695, 1.16283
Dipole moment mu (Debye): 1.6309
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1098.7358
Zero-point vibrational energy (Hartree): 0.157459
Internal energy at 0 K (Hartree): -422.996659
Internal energy at 298.15 K (Hartree): -422.987877
Enthalpy at 298.15 K (Hartree): -422.986933
Free energy at 298.15 K (Hartree): -423.029278
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -1843.2242288031
Atomization energy at 298.15 K (kcal/mol): -1854.6003394641
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2692474821
Atomization free energy at 298.15 K (kcal/mol): -1714.182023025