Molecule SMILES: C1OC2OCCC1C=C2
Rotational constants A, B, C (GHz): 2.22619, 2.08675, 1.7966
Dipole moment mu (Debye): 2.5583
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 903.6267
Zero-point vibrational energy (Hartree): 0.163082
Internal energy at 0 K (Hartree): -423.029695
Internal energy at 298.15 K (Hartree): -423.022826
Enthalpy at 298.15 K (Hartree): -423.021882
Free energy at 298.15 K (Hartree): -423.060662
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1863.9546161271
Atomization energy at 298.15 K (kcal/mol): -1876.531151505
Atomization enthalpy at 298.15 K (kcal/mol): -1887.200059523
Atomization free energy at 298.15 K (kcal/mol): -1733.875765481