Molecule SMILES: CC1C2C(O)CC2C1=O
Rotational constants A, B, C (GHz): 2.51547, 1.51737, 1.16683
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1098.4711
Zero-point vibrational energy (Hartree): 0.158716
Internal energy at 0 K (Hartree): -423.014688
Internal energy at 298.15 K (Hartree): -423.006112
Enthalpy at 298.15 K (Hartree): -423.005168
Free energy at 298.15 K (Hartree): -423.047951
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1854.537588564
Atomization energy at 298.15 K (kcal/mol): -1866.042966079
Atomization enthalpy at 298.15 K (kcal/mol): -1876.7118740971
Atomization free energy at 298.15 K (kcal/mol): -1725.899498582