Molecule SMILES: COCC(CO)CO
Rotational constants A, B, C (GHz): 3.12132, 1.15676, 0.89146
Dipole moment mu (Debye): 4.1959
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1308.977
Zero-point vibrational energy (Hartree): 0.175184
Internal energy at 0 K (Hartree): -423.252644
Internal energy at 298.15 K (Hartree): -423.242627
Enthalpy at 298.15 K (Hartree): -423.241683
Free energy at 298.15 K (Hartree): -423.287799
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1770.686698439
Atomization energy at 298.15 K (kcal/mol): -1782.175133211
Atomization enthalpy at 298.15 K (kcal/mol): -1793.437664743
Atomization free energy at 298.15 K (kcal/mol): -1638.735988446