Molecule SMILES: COC1C=CCC1C=O
Rotational constants A, B, C (GHz): 1.98508, 1.5763, 0.96056
Dipole moment mu (Debye): 3.4739
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1241.4339
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -423.031279
Internal energy at 298.15 K (Hartree): -423.022165
Enthalpy at 298.15 K (Hartree): -423.021221
Free energy at 298.15 K (Hartree): -423.066324
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1864.9485903831
Atomization energy at 298.15 K (kcal/mol): -1876.1163680561
Atomization enthalpy at 298.15 K (kcal/mol): -1886.785276074
Atomization free energy at 298.15 K (kcal/mol): -1737.4287214391