Molecule SMILES: CCOCC1(CC)CO1
Rotational constants A, B, C (GHz): 2.40954, 1.03264, 0.997
Dipole moment mu (Debye): 1.2199
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1410.7452
Zero-point vibrational energy (Hartree): 0.20329
Internal energy at 0 K (Hartree): -425.402568
Internal energy at 298.15 K (Hartree): -425.391958
Enthalpy at 298.15 K (Hartree): -425.391014
Free energy at 298.15 K (Hartree): -425.439265
Heat capacity at 298.15 K (cal/mol K): 38.324
Atomization energy at 0 K (kcal/mol): -2097.250539656
Atomization energy at 298.15 K (kcal/mol): -2111.0337748411
Atomization enthalpy at 298.15 K (kcal/mol): -2124.074666879
Atomization free energy at 298.15 K (kcal/mol): -1944.0253920361