Molecule SMILES: CCOCC(O)CO
Rotational constants A, B, C (GHz): 6.6865, 0.77255, 0.72149
Dipole moment mu (Debye): 3.2363
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1583.9745
Zero-point vibrational energy (Hartree): 0.174869
Internal energy at 0 K (Hartree): -423.265024
Internal energy at 298.15 K (Hartree): -423.255015
Enthalpy at 298.15 K (Hartree): -423.254071
Free energy at 298.15 K (Hartree): -423.300549
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -1778.455259859
Atomization energy at 298.15 K (kcal/mol): -1789.9487147031
Atomization enthalpy at 298.15 K (kcal/mol): -1801.211246235
Atomization free energy at 298.15 K (kcal/mol): -1646.736728196