Molecule SMILES: CC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.53978, 2.4637, 2.28634
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 648.5974
Zero-point vibrational energy (Hartree): 0.125896
Internal energy at 0 K (Hartree): -308.473229
Internal energy at 298.15 K (Hartree): -308.467332
Enthalpy at 298.15 K (Hartree): -308.466388
Free energy at 298.15 K (Hartree): -308.502667
Heat capacity at 298.15 K (cal/mol K): 23.054
Atomization energy at 0 K (kcal/mol): -1459.481767506
Atomization energy at 298.15 K (kcal/mol): -1469.113403147
Atomization enthalpy at 298.15 K (kcal/mol): -1477.411582163
Atomization free energy at 298.15 K (kcal/mol): -1360.324677853