Molecule SMILES: O=CC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.52042, 1.33437, 1.17894
Dipole moment mu (Debye): 3.3079
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1060.497
Zero-point vibrational energy (Hartree): 0.136884
Internal energy at 0 K (Hartree): -421.813362
Internal energy at 298.15 K (Hartree): -421.806064
Enthalpy at 298.15 K (Hartree): -421.80512
Free energy at 298.15 K (Hartree): -421.845566
Heat capacity at 298.15 K (cal/mol K): 28.22
Atomization energy at 0 K (kcal/mol): -1728.5463315441
Atomization energy at 298.15 K (kcal/mol): -1739.076560073
Atomization enthalpy at 298.15 K (kcal/mol): -1748.559476081
Atomization free energy at 298.15 K (kcal/mol): -1612.614671303