Molecule SMILES: CC1CCC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.63602, 1.30849, 0.92235
Dipole moment mu (Debye): 4.1385
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1301.4145
Zero-point vibrational energy (Hartree): 0.182864
Internal energy at 0 K (Hartree): -387.145543
Internal energy at 298.15 K (Hartree): -387.13656
Enthalpy at 298.15 K (Hartree): -387.135616
Free energy at 298.15 K (Hartree): -387.179053
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -2072.983511608
Atomization energy at 298.15 K (kcal/mol): -2086.011225957
Atomization enthalpy at 298.15 K (kcal/mol): -2097.866125985
Atomization free energy at 298.15 K (kcal/mol): -1931.3854782491