Molecule SMILES: COCCOCCOC
Rotational constants A, B, C (GHz): 11.24697, 0.3919, 0.38421
Dipole moment mu (Debye): 1.1383
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 2847.1874
Zero-point vibrational energy (Hartree): 0.202097
Internal energy at 0 K (Hartree): -462.523717
Internal energy at 298.15 K (Hartree): -462.511801
Enthalpy at 298.15 K (Hartree): -462.510857
Free energy at 298.15 K (Hartree): -462.563155
Heat capacity at 298.15 K (cal/mol K): 38.898
Atomization energy at 0 K (kcal/mol): -2036.5967747341
Atomization energy at 298.15 K (kcal/mol): -2049.559855656
Atomization enthalpy at 298.15 K (kcal/mol): -2062.600747694
Atomization free energy at 298.15 K (kcal/mol): -1884.835605611