Molecule SMILES: OCCOCC(O)CO
Rotational constants A, B, C (GHz): 4.56266, 0.573, 0.56054
Dipole moment mu (Debye): 2.212
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 2004.3585
Zero-point vibrational energy (Hartree): 0.180345
Internal energy at 0 K (Hartree): -498.475374
Internal energy at 298.15 K (Hartree): -498.464525
Enthalpy at 298.15 K (Hartree): -498.463581
Free energy at 298.15 K (Hartree): -498.512604
Heat capacity at 298.15 K (cal/mol K): 38.168
Atomization energy at 0 K (kcal/mol): -1869.9278742981
Atomization energy at 298.15 K (kcal/mol): -1881.782774326
Atomization enthalpy at 298.15 K (kcal/mol): -1893.637674354
Atomization free energy at 298.15 K (kcal/mol): -1729.8961034031