Molecule SMILES: CC(O)(C=O)C(O)CO
Rotational constants A, B, C (GHz): 2.31967, 1.31151, 1.06995
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1187.6803
Zero-point vibrational energy (Hartree): 0.156031
Internal energy at 0 K (Hartree): -497.301595
Internal energy at 298.15 K (Hartree): -497.291537
Enthalpy at 298.15 K (Hartree): -497.290593
Free energy at 298.15 K (Hartree): -497.336203
Heat capacity at 298.15 K (cal/mol K): 37.317
Atomization energy at 0 K (kcal/mol): -1761.2226077011
Atomization energy at 298.15 K (kcal/mol): -1771.79676186
Atomization enthalpy at 298.15 K (kcal/mol): -1782.4656698781
Atomization free energy at 298.15 K (kcal/mol): -1632.91646998