Molecule SMILES: CC1=CC2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.97405, 1.31653, 1.21838
Dipole moment mu (Debye): 2.4628
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1117.9391
Zero-point vibrational energy (Hartree): 0.15957
Internal energy at 0 K (Hartree): -422.99722
Internal energy at 298.15 K (Hartree): -422.989116
Enthalpy at 298.15 K (Hartree): -422.988172
Free energy at 298.15 K (Hartree): -423.02927
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1843.5762613521
Atomization energy at 298.15 K (kcal/mol): -1855.3778231151
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0467311331
Atomization free energy at 298.15 K (kcal/mol): -1714.1770029531