Molecule SMILES: CC1C=CCCOC1=O
Rotational constants A, B, C (GHz): 2.45673, 1.58535, 1.0989
Dipole moment mu (Debye): 4.099
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1139.4933
Zero-point vibrational energy (Hartree): 0.160225
Internal energy at 0 K (Hartree): -423.070092
Internal energy at 298.15 K (Hartree): -423.061784
Enthalpy at 298.15 K (Hartree): -423.06084
Free energy at 298.15 K (Hartree): -423.102904
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1889.3040972001
Atomization energy at 298.15 K (kcal/mol): -1900.9776471271
Atomization enthalpy at 298.15 K (kcal/mol): -1911.646555145
Atomization free energy at 298.15 K (kcal/mol): -1760.3830006591