Molecule SMILES: O=C1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.77977, 2.31412, 1.8149
Dipole moment mu (Debye): 3.5548
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 731.3287
Zero-point vibrational energy (Hartree): 0.10909
Internal energy at 0 K (Hartree): -382.535585
Internal energy at 298.15 K (Hartree): -382.529732
Enthalpy at 298.15 K (Hartree): -382.528788
Free energy at 298.15 K (Hartree): -382.565411
Heat capacity at 298.15 K (cal/mol K): 23.242
Atomization energy at 0 K (kcal/mol): -1458.4294349131
Atomization energy at 298.15 K (kcal/mol): -1467.2001282061
Atomization enthalpy at 298.15 K (kcal/mol): -1474.904683708
Atomization free energy at 298.15 K (kcal/mol): -1363.503638447