Molecule SMILES: CCOCC1CCOC1
Rotational constants A, B, C (GHz): 4.37007, 0.71781, 0.6706
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1778.0788
Zero-point vibrational energy (Hartree): 0.206041
Internal energy at 0 K (Hartree): -425.427228
Internal energy at 298.15 K (Hartree): -425.417344
Enthalpy at 298.15 K (Hartree): -425.4164
Free energy at 298.15 K (Hartree): -425.463429
Heat capacity at 298.15 K (cal/mol K): 35.303
Atomization energy at 0 K (kcal/mol): -2112.7249115961
Atomization energy at 298.15 K (kcal/mol): -2126.9637183151
Atomization enthalpy at 298.15 K (kcal/mol): -2140.004610353
Atomization free energy at 298.15 K (kcal/mol): -1959.1885195121