Molecule SMILES: COC1CCC=C1C=O
Rotational constants A, B, C (GHz): 2.12811, 1.57652, 1.00001
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1212.4298
Zero-point vibrational energy (Hartree): 0.158468
Internal energy at 0 K (Hartree): -423.043357
Internal energy at 298.15 K (Hartree): -423.034215
Enthalpy at 298.15 K (Hartree): -423.033271
Free energy at 298.15 K (Hartree): -423.077976
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1872.5276440851
Atomization energy at 298.15 K (kcal/mol): -1883.6778515061
Atomization enthalpy at 298.15 K (kcal/mol): -1894.346759524
Atomization free energy at 298.15 K (kcal/mol): -1744.740456307