Molecule SMILES: CC1=CC(O)C2CC1O2
Rotational constants A, B, C (GHz): 2.52396, 1.66671, 1.24781
Dipole moment mu (Debye): 2.493
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1064.228
Zero-point vibrational energy (Hartree): 0.160434
Internal energy at 0 K (Hartree): -423.01488
Internal energy at 298.15 K (Hartree): -423.007024
Enthalpy at 298.15 K (Hartree): -423.00608
Free energy at 298.15 K (Hartree): -423.046927
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1854.6580702921
Atomization energy at 298.15 K (kcal/mol): -1866.615254287
Atomization enthalpy at 298.15 K (kcal/mol): -1877.284162305
Atomization free energy at 298.15 K (kcal/mol): -1725.256929366