Molecule SMILES: CCOCCC1COC1
Rotational constants A, B, C (GHz): 6.26506, 0.52046, 0.50497
Dipole moment mu (Debye): 2.1589
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 2232.0888
Zero-point vibrational energy (Hartree): 0.204368
Internal energy at 0 K (Hartree): -425.397609
Internal energy at 298.15 K (Hartree): -425.387089
Enthalpy at 298.15 K (Hartree): -425.386145
Free energy at 298.15 K (Hartree): -425.435126
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -2094.1387225251
Atomization energy at 298.15 K (kcal/mol): -2107.9784335201
Atomization enthalpy at 298.15 K (kcal/mol): -2121.019325558
Atomization free energy at 298.15 K (kcal/mol): -1941.4281322851