Molecule SMILES: CCOCC(=O)CCO
Rotational constants A, B, C (GHz): 6.76224, 0.51774, 0.4882
Dipole moment mu (Debye): 1.9727
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 2253.4984
Zero-point vibrational energy (Hartree): 0.178193
Internal energy at 0 K (Hartree): -461.363497
Internal energy at 298.15 K (Hartree): -461.352047
Enthalpy at 298.15 K (Hartree): -461.351103
Free energy at 298.15 K (Hartree): -461.4029
Heat capacity at 298.15 K (cal/mol K): 38.163
Atomization energy at 0 K (kcal/mol): -1936.3999026681
Atomization energy at 298.15 K (kcal/mol): -1947.8782972961
Atomization enthalpy at 298.15 K (kcal/mol): -1959.7331973241
Atomization free energy at 298.15 K (kcal/mol): -1797.987732502