Molecule SMILES: CC(O)CC(=O)CO
Rotational constants A, B, C (GHz): 4.21825, 1.06433, 0.96615
Dipole moment mu (Debye): 4.2729
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1242.6249
Zero-point vibrational energy (Hartree): 0.150667
Internal energy at 0 K (Hartree): -422.092774
Internal energy at 298.15 K (Hartree): -422.083238
Enthalpy at 298.15 K (Hartree): -422.082294
Free energy at 298.15 K (Hartree): -422.127786
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1670.7094545231
Atomization energy at 298.15 K (kcal/mol): -1680.7226156361
Atomization enthalpy at 298.15 K (kcal/mol): -1690.799155158
Atomization free energy at 298.15 K (kcal/mol): -1552.0399725151