Molecule SMILES: CC(O)C(CO)OC=O
Rotational constants A, B, C (GHz): 2.02112, 1.23568, 0.84593
Dipole moment mu (Debye): 3.5584
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1367.9957
Zero-point vibrational energy (Hartree): 0.156011
Internal energy at 0 K (Hartree): -497.315604
Internal energy at 298.15 K (Hartree): -497.305126
Enthalpy at 298.15 K (Hartree): -497.304182
Free energy at 298.15 K (Hartree): -497.351649
Heat capacity at 298.15 K (cal/mol K): 36.847
Atomization energy at 0 K (kcal/mol): -1770.0133812821
Atomization energy at 298.15 K (kcal/mol): -1780.323981661
Atomization enthalpy at 298.15 K (kcal/mol): -1790.9928896791
Atomization free energy at 298.15 K (kcal/mol): -1642.608973994