Molecule SMILES: COCC(CO)(CO)O
Rotational constants A, B, C (GHz): 2.25066, 1.09157, 0.97791
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1352.0884
Zero-point vibrational energy (Hartree): 0.180112
Internal energy at 0 K (Hartree): -498.476512
Internal energy at 298.15 K (Hartree): -498.465698
Enthalpy at 298.15 K (Hartree): -498.464754
Free energy at 298.15 K (Hartree): -498.512969
Heat capacity at 298.15 K (cal/mol K): 38.889
Atomization energy at 0 K (kcal/mol): -1870.6419795401
Atomization energy at 298.15 K (kcal/mol): -1882.518842383
Atomization enthalpy at 298.15 K (kcal/mol): -1894.373742411
Atomization free energy at 298.15 K (kcal/mol): -1730.125144188