Molecule SMILES: COCCC(O)CO
Rotational constants A, B, C (GHz): 6.75264, 0.71861, 0.67654
Dipole moment mu (Debye): 2.0855
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1658.6386
Zero-point vibrational energy (Hartree): 0.174851
Internal energy at 0 K (Hartree): -423.257814
Internal energy at 298.15 K (Hartree): -423.247795
Enthalpy at 298.15 K (Hartree): -423.246851
Free energy at 298.15 K (Hartree): -423.293353
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1773.9309199691
Atomization energy at 298.15 K (kcal/mol): -1785.4180997231
Atomization enthalpy at 298.15 K (kcal/mol): -1796.680631255
Atomization free energy at 298.15 K (kcal/mol): -1642.2211734321