Molecule SMILES: CC1C(=O)CC2CC12O
Rotational constants A, B, C (GHz): 2.42743, 1.63557, 1.17921
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1084.4633
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -423.0482
Internal energy at 298.15 K (Hartree): -423.039549
Enthalpy at 298.15 K (Hartree): -423.038605
Free energy at 298.15 K (Hartree): -423.081156
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1875.5666701721
Atomization energy at 298.15 K (kcal/mol): -1887.0249845121
Atomization enthalpy at 298.15 K (kcal/mol): -1897.69389253
Atomization free energy at 298.15 K (kcal/mol): -1746.7359349271