Molecule SMILES: COC1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.55804, 1.43391, 1.0724
Dipole moment mu (Debye): 1.8556
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1177.4725
Zero-point vibrational energy (Hartree): 0.159149
Internal energy at 0 K (Hartree): -423.044268
Internal energy at 298.15 K (Hartree): -423.035406
Enthalpy at 298.15 K (Hartree): -423.034462
Free energy at 298.15 K (Hartree): -423.078393
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1873.0993047841
Atomization energy at 298.15 K (kcal/mol): -1884.4252147251
Atomization enthalpy at 298.15 K (kcal/mol): -1895.094122743
Atomization free energy at 298.15 K (kcal/mol): -1745.0021275601