Molecule SMILES: CC1=CC2(O)C(O)C2C1
Rotational constants A, B, C (GHz): 2.47177, 1.41828, 1.20103
Dipole moment mu (Debye): 3.0051
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1130.8907
Zero-point vibrational energy (Hartree): 0.158014
Internal energy at 0 K (Hartree): -423.020529
Internal energy at 298.15 K (Hartree): -423.011686
Enthalpy at 298.15 K (Hartree): -423.010742
Free energy at 298.15 K (Hartree): -423.053373
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1858.2028686331
Atomization energy at 298.15 K (kcal/mol): -1869.540701245
Atomization enthalpy at 298.15 K (kcal/mol): -1880.209609263
Atomization free energy at 298.15 K (kcal/mol): -1729.3018523801