Molecule SMILES: OCC1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.26657, 1.05192, 0.83196
Dipole moment mu (Debye): 3.8178
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1354.2251
Zero-point vibrational energy (Hartree): 0.159747
Internal energy at 0 K (Hartree): -423.061219
Internal energy at 298.15 K (Hartree): -423.052524
Enthalpy at 298.15 K (Hartree): -423.051579
Free energy at 298.15 K (Hartree): -423.09479
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1883.7362098431
Atomization energy at 298.15 K (kcal/mol): -1895.1669137871
Atomization enthalpy at 298.15 K (kcal/mol): -1905.835194296
Atomization free energy at 298.15 K (kcal/mol): -1755.2913926331