Molecule SMILES: CC1=CC2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.8188, 1.70601, 1.26721
Dipole moment mu (Debye): 3.2223
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1011.0684
Zero-point vibrational energy (Hartree): 0.136728
Internal energy at 0 K (Hartree): -421.833227
Internal energy at 298.15 K (Hartree): -421.82569
Enthalpy at 298.15 K (Hartree): -421.824746
Free energy at 298.15 K (Hartree): -421.865149
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1741.0117978291
Atomization energy at 298.15 K (kcal/mol): -1751.3920517071
Atomization enthalpy at 298.15 K (kcal/mol): -1760.874967715
Atomization free energy at 298.15 K (kcal/mol): -1624.90318005