Molecule SMILES: CCOCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.11777, 0.76471, 0.70526
Dipole moment mu (Debye): 0.8325
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1784.0616
Zero-point vibrational energy (Hartree): 0.226776
Internal energy at 0 K (Hartree): -389.477443
Internal energy at 298.15 K (Hartree): -389.4661
Enthalpy at 298.15 K (Hartree): -389.465156
Free energy at 298.15 K (Hartree): -389.514795
Heat capacity at 298.15 K (cal/mol K): 40.422
Atomization energy at 0 K (kcal/mol): -2280.56850888
Atomization energy at 298.15 K (kcal/mol): -2295.669512965
Atomization enthalpy at 298.15 K (kcal/mol): -2309.896397013
Atomization free energy at 298.15 K (kcal/mol): -2114.639441555