Molecule SMILES: CCOCC(O)CCO
Rotational constants A, B, C (GHz): 2.40746, 0.67893, 0.55213
Dipole moment mu (Debye): 0.7562
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 2045.6896
Zero-point vibrational energy (Hartree): 0.202412
Internal energy at 0 K (Hartree): -462.547558
Internal energy at 298.15 K (Hartree): -462.535836
Enthalpy at 298.15 K (Hartree): -462.534892
Free energy at 298.15 K (Hartree): -462.585869
Heat capacity at 298.15 K (cal/mol K): 40.519
Atomization energy at 0 K (kcal/mol): -2051.5572168031
Atomization energy at 298.15 K (kcal/mol): -2064.642034471
Atomization enthalpy at 298.15 K (kcal/mol): -2077.682926509
Atomization free energy at 298.15 K (kcal/mol): -1899.0888450371