Molecule SMILES: CCOCC(C)CO
Rotational constants A, B, C (GHz): 5.8729, 0.75509, 0.7061
Dipole moment mu (Debye): 2.1726
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1654.8676
Zero-point vibrational energy (Hartree): 0.197417
Internal energy at 0 K (Hartree): -387.334319
Internal energy at 298.15 K (Hartree): -387.323633
Enthalpy at 298.15 K (Hartree): -387.322689
Free energy at 298.15 K (Hartree): -387.370634
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -1958.2717288631
Atomization energy at 298.15 K (kcal/mol): -1971.118093111
Atomization enthalpy at 298.15 K (kcal/mol): -1983.566616653
Atomization free energy at 298.15 K (kcal/mol): -1813.93399121