Molecule SMILES: CCOCC1CCC1
Rotational constants A, B, C (GHz): 6.37694, 0.82797, 0.77094
Dipole moment mu (Debye): 0.8245
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1556.4729
Zero-point vibrational energy (Hartree): 0.199703
Internal energy at 0 K (Hartree): -350.191558
Internal energy at 298.15 K (Hartree): -350.182261
Enthalpy at 298.15 K (Hartree): -350.181317
Free energy at 298.15 K (Hartree): -350.226488
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -2005.363769277
Atomization energy at 298.15 K (kcal/mol): -2019.082371035
Atomization enthalpy at 298.15 K (kcal/mol): -2031.530894577
Atomization free energy at 298.15 K (kcal/mol): -1860.412955331