Molecule SMILES: CC1C=CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.54543, 1.5168, 1.296
Dipole moment mu (Debye): 2.7413
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1067.4091
Zero-point vibrational energy (Hartree): 0.158715
Internal energy at 0 K (Hartree): -423.012109
Internal energy at 298.15 K (Hartree): -423.003587
Enthalpy at 298.15 K (Hartree): -423.002643
Free energy at 298.15 K (Hartree): -423.04442
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1852.9192428531
Atomization energy at 298.15 K (kcal/mol): -1864.458505854
Atomization enthalpy at 298.15 K (kcal/mol): -1875.127413872
Atomization free energy at 298.15 K (kcal/mol): -1723.6837643031