Molecule SMILES: COC(CO)(CO)CO
Rotational constants A, B, C (GHz): 1.78526, 1.43163, 1.09029
Dipole moment mu (Debye): 0.1992
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1237.7656
Zero-point vibrational energy (Hartree): 0.180189
Internal energy at 0 K (Hartree): -498.467468
Internal energy at 298.15 K (Hartree): -498.456648
Enthalpy at 298.15 K (Hartree): -498.455704
Free energy at 298.15 K (Hartree): -498.50303
Heat capacity at 298.15 K (cal/mol K): 39.265
Atomization energy at 0 K (kcal/mol): -1864.9667881441
Atomization energy at 298.15 K (kcal/mol): -1876.839885933
Atomization enthalpy at 298.15 K (kcal/mol): -1888.694785961
Atomization free energy at 298.15 K (kcal/mol): -1723.888332237