Molecule SMILES: CC1C=CCC(=O)C1C
Rotational constants A, B, C (GHz): 1.97928, 1.80132, 1.17577
Dipole moment mu (Debye): 2.5988
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1144.1027
Zero-point vibrational energy (Hartree): 0.182405
Internal energy at 0 K (Hartree): -387.134419
Internal energy at 298.15 K (Hartree): -387.125328
Enthalpy at 298.15 K (Hartree): -387.124384
Free energy at 298.15 K (Hartree): -387.168041
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -2066.003101492
Atomization energy at 298.15 K (kcal/mol): -2078.9630448691
Atomization enthalpy at 298.15 K (kcal/mol): -2090.817944897
Atomization free energy at 298.15 K (kcal/mol): -1924.4753491411