Molecule SMILES: CC(O)CC(O)CO
Rotational constants A, B, C (GHz): 4.72223, 0.97602, 0.84912
Dipole moment mu (Debye): 4.4538
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1360.1054
Zero-point vibrational energy (Hartree): 0.175157
Internal energy at 0 K (Hartree): -423.276529
Internal energy at 298.15 K (Hartree): -423.266819
Enthalpy at 298.15 K (Hartree): -423.265875
Free energy at 298.15 K (Hartree): -423.310991
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1785.674750904
Atomization energy at 298.15 K (kcal/mol): -1797.3558309391
Atomization enthalpy at 298.15 K (kcal/mol): -1808.618362471
Atomization free energy at 298.15 K (kcal/mol): -1653.289177174