Molecule SMILES: CC1C(=O)C=CC11CC1
Rotational constants A, B, C (GHz): 2.86224, 1.47228, 1.09555
Dipole moment mu (Debye): 3.6986
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1129.6064
Zero-point vibrational energy (Hartree): 0.159612
Internal energy at 0 K (Hartree): -385.920186
Internal energy at 298.15 K (Hartree): -385.91196
Enthalpy at 298.15 K (Hartree): -385.911016
Free energy at 298.15 K (Hartree): -385.953022
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1931.9125858091
Atomization energy at 298.15 K (kcal/mol): -1943.638218983
Atomization enthalpy at 298.15 K (kcal/mol): -1954.307127001
Atomization free energy at 298.15 K (kcal/mol): -1803.262573156