Molecule SMILES: CC1OCC11OCC=C1
Rotational constants A, B, C (GHz): 3.0378, 1.38668, 1.20814
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1102.36
Zero-point vibrational energy (Hartree): 0.1588
Internal energy at 0 K (Hartree): -423.013716
Internal energy at 298.15 K (Hartree): -423.005352
Enthalpy at 298.15 K (Hartree): -423.004407
Free energy at 298.15 K (Hartree): -423.047275
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1853.927649816
Atomization energy at 298.15 K (kcal/mol): -1865.566059239
Atomization enthalpy at 298.15 K (kcal/mol): -1876.234339748
Atomization free energy at 298.15 K (kcal/mol): -1725.4753024981