Molecule SMILES: O=CC1COCC=CC1
Rotational constants A, B, C (GHz): 3.06195, 1.19022, 0.90164
Dipole moment mu (Debye): 2.8112
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1272.9397
Zero-point vibrational energy (Hartree): 0.15931
Internal energy at 0 K (Hartree): -423.030789
Internal energy at 298.15 K (Hartree): -423.022212
Enthalpy at 298.15 K (Hartree): -423.021268
Free energy at 298.15 K (Hartree): -423.064772
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1864.6411109731
Atomization energy at 298.15 K (kcal/mol): -1876.1458609791
Atomization enthalpy at 298.15 K (kcal/mol): -1886.814768997
Atomization free energy at 298.15 K (kcal/mol): -1736.454827471