Molecule SMILES: CC1=CC2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.37827, 1.88073, 1.38195
Dipole moment mu (Debye): 2.5746
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 980.7855
Zero-point vibrational energy (Hartree): 0.13672
Internal energy at 0 K (Hartree): -421.846832
Internal energy at 298.15 K (Hartree): -421.83945
Enthalpy at 298.15 K (Hartree): -421.838505
Free energy at 298.15 K (Hartree): -421.878632
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1749.5490577741
Atomization energy at 298.15 K (kcal/mol): -1760.0265755471
Atomization enthalpy at 298.15 K (kcal/mol): -1769.508864046
Atomization free energy at 298.15 K (kcal/mol): -1633.3638838971