Molecule SMILES: O=CC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.00753, 1.60412, 1.47011
Dipole moment mu (Debye): 3.4913
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 850.9195
Zero-point vibrational energy (Hartree): 0.107763
Internal energy at 0 K (Hartree): -382.500188
Internal energy at 298.15 K (Hartree): -382.493945
Enthalpy at 298.15 K (Hartree): -382.493001
Free energy at 298.15 K (Hartree): -382.530804
Heat capacity at 298.15 K (cal/mol K): 23.743
Atomization energy at 0 K (kcal/mol): -1436.21749884
Atomization energy at 298.15 K (kcal/mol): -1444.7434636231
Atomization enthalpy at 298.15 K (kcal/mol): -1452.448019125
Atomization free energy at 298.15 K (kcal/mol): -1341.7874344841