Molecule SMILES: CCOCC(CO)CO
Rotational constants A, B, C (GHz): 3.27639, 0.67582, 0.58723
Dipole moment mu (Debye): 2.7904
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1937.8172
Zero-point vibrational energy (Hartree): 0.203786
Internal energy at 0 K (Hartree): -462.548446
Internal energy at 298.15 K (Hartree): -462.537259
Enthalpy at 298.15 K (Hartree): -462.536315
Free energy at 298.15 K (Hartree): -462.585677
Heat capacity at 298.15 K (cal/mol K): 39.505
Atomization energy at 0 K (kcal/mol): -2052.1144447951
Atomization energy at 298.15 K (kcal/mol): -2065.5349797781
Atomization enthalpy at 298.15 K (kcal/mol): -2078.5758718161
Atomization free energy at 298.15 K (kcal/mol): -1898.968363309