Molecule SMILES: O=CCOC1CCC=C1
Rotational constants A, B, C (GHz): 5.66637, 0.69856, 0.64838
Dipole moment mu (Debye): 3.2171
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1696.0105
Zero-point vibrational energy (Hartree): 0.157719
Internal energy at 0 K (Hartree): -423.032603
Internal energy at 298.15 K (Hartree): -423.023414
Enthalpy at 298.15 K (Hartree): -423.02247
Free energy at 298.15 K (Hartree): -423.068438
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1865.7794122991
Atomization energy at 298.15 K (kcal/mol): -1876.900126797
Atomization enthalpy at 298.15 K (kcal/mol): -1887.569034815
Atomization free energy at 298.15 K (kcal/mol): -1738.755275465