Molecule SMILES: CC(O)(CO)COC=O
Rotational constants A, B, C (GHz): 3.70535, 0.82577, 0.80777
Dipole moment mu (Debye): 2.0241
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1462.4772
Zero-point vibrational energy (Hartree): 0.155919
Internal energy at 0 K (Hartree): -497.317498
Internal energy at 298.15 K (Hartree): -497.307129
Enthalpy at 298.15 K (Hartree): -497.306185
Free energy at 298.15 K (Hartree): -497.35339
Heat capacity at 298.15 K (cal/mol K): 36.938
Atomization energy at 0 K (kcal/mol): -1771.2018833281
Atomization energy at 298.15 K (kcal/mol): -1781.580882188
Atomization enthalpy at 298.15 K (kcal/mol): -1792.249790206
Atomization free energy at 298.15 K (kcal/mol): -1643.701467163