Molecule SMILES: C(C=O)OC(CO)CO
Rotational constants A, B, C (GHz): 2.76587, 0.85067, 0.76669
Dipole moment mu (Debye): 3.0116
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1522.4332
Zero-point vibrational energy (Hartree): 0.156298
Internal energy at 0 K (Hartree): -497.281992
Internal energy at 298.15 K (Hartree): -497.271746
Enthalpy at 298.15 K (Hartree): -497.270802
Free energy at 298.15 K (Hartree): -497.318594
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1748.9215487741
Atomization energy at 298.15 K (kcal/mol): -1759.377731241
Atomization enthalpy at 298.15 K (kcal/mol): -1770.046639259
Atomization free energy at 298.15 K (kcal/mol): -1621.866663999