Molecule SMILES: CC(CO)OC(=O)CO
Rotational constants A, B, C (GHz): 3.40593, 0.81901, 0.72833
Dipole moment mu (Debye): 1.5682
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1570.7449
Zero-point vibrational energy (Hartree): 0.156303
Internal energy at 0 K (Hartree): -497.329066
Internal energy at 298.15 K (Hartree): -497.318589
Enthalpy at 298.15 K (Hartree): -497.317645
Free energy at 298.15 K (Hartree): -497.365606
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1778.4609074401
Atomization energy at 298.15 K (kcal/mol): -1788.772135328
Atomization enthalpy at 298.15 K (kcal/mol): -1799.441043346
Atomization free energy at 298.15 K (kcal/mol): -1651.367117107