Molecule SMILES: CC1CC(=O)C=CC1C
Rotational constants A, B, C (GHz): 2.80421, 1.30925, 1.0566
Dipole moment mu (Debye): 3.7356
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1214.5463
Zero-point vibrational energy (Hartree): 0.182971
Internal energy at 0 K (Hartree): -387.137636
Internal energy at 298.15 K (Hartree): -387.128763
Enthalpy at 298.15 K (Hartree): -387.127819
Free energy at 298.15 K (Hartree): -387.170872
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -2068.021797945
Atomization energy at 298.15 K (kcal/mol): -2081.118538284
Atomization enthalpy at 298.15 K (kcal/mol): -2092.973438312
Atomization free energy at 298.15 K (kcal/mol): -1926.25182712