Molecule SMILES: CC1=CC2(CC1O2)C=O
Rotational constants A, B, C (GHz): 3.52942, 1.24804, 1.07752
Dipole moment mu (Debye): 2.9322
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1145.6031
Zero-point vibrational energy (Hartree): 0.134259
Internal energy at 0 K (Hartree): -421.789199
Internal energy at 298.15 K (Hartree): -421.781063
Enthalpy at 298.15 K (Hartree): -421.780119
Free energy at 298.15 K (Hartree): -421.822095
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1713.3838315771
Atomization energy at 298.15 K (kcal/mol): -1723.3882075641
Atomization enthalpy at 298.15 K (kcal/mol): -1732.8711235721
Atomization free energy at 298.15 K (kcal/mol): -1597.8864075641