Molecule SMILES: CC(O)C(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.58425, 1.08221, 0.81001
Dipole moment mu (Debye): 2.6172
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1404.9671
Zero-point vibrational energy (Hartree): 0.15538
Internal energy at 0 K (Hartree): -497.309587
Internal energy at 298.15 K (Hartree): -497.299069
Enthalpy at 298.15 K (Hartree): -497.298125
Free energy at 298.15 K (Hartree): -497.345786
Heat capacity at 298.15 K (cal/mol K): 37.665
Atomization energy at 0 K (kcal/mol): -1766.2376596291
Atomization energy at 298.15 K (kcal/mol): -1776.523159648
Atomization enthalpy at 298.15 K (kcal/mol): -1787.192067666
Atomization free energy at 298.15 K (kcal/mol): -1638.929888727