Molecule SMILES: CC12OC1CC2CC=O
Rotational constants A, B, C (GHz): 3.35794, 0.96711, 0.85377
Dipole moment mu (Debye): 3.0432
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1379.1391
Zero-point vibrational energy (Hartree): 0.156683
Internal energy at 0 K (Hartree): -423.004252
Internal energy at 298.15 K (Hartree): -422.995127
Enthalpy at 298.15 K (Hartree): -422.994183
Free energy at 298.15 K (Hartree): -423.038964
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1847.9889046401
Atomization energy at 298.15 K (kcal/mol): -1859.1497797141
Atomization enthalpy at 298.15 K (kcal/mol): -1869.818687732
Atomization free energy at 298.15 K (kcal/mol): -1720.2600751991