Molecule SMILES: OC12CC1C=CC2=O
Rotational constants A, B, C (GHz): 2.89214, 2.75637, 1.66826
Dipole moment mu (Debye): 2.8748
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 760.7215
Zero-point vibrational energy (Hartree): 0.10748
Internal energy at 0 K (Hartree): -382.551181
Internal energy at 298.15 K (Hartree): -382.544577
Enthalpy at 298.15 K (Hartree): -382.543632
Free energy at 298.15 K (Hartree): -382.581614
Heat capacity at 298.15 K (cal/mol K): 25.808
Atomization energy at 0 K (kcal/mol): -1468.216065277
Atomization energy at 298.15 K (kcal/mol): -1476.515499311
Atomization enthalpy at 298.15 K (kcal/mol): -1484.219427304
Atomization free energy at 298.15 K (kcal/mol): -1373.671166774