Molecule SMILES: CC(C)(O)CC(O)CO
Rotational constants A, B, C (GHz): 3.18796, 0.81709, 0.77817
Dipole moment mu (Debye): 1.1561
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1591.8973
Zero-point vibrational energy (Hartree): 0.20295
Internal energy at 0 K (Hartree): -462.566593
Internal energy at 298.15 K (Hartree): -462.555645
Enthalpy at 298.15 K (Hartree): -462.5547
Free energy at 298.15 K (Hartree): -462.602211
Heat capacity at 298.15 K (cal/mol K): 41.349
Atomization energy at 0 K (kcal/mol): -2063.5018506181
Atomization energy at 298.15 K (kcal/mol): -2077.0723602521
Atomization enthalpy at 298.15 K (kcal/mol): -2090.1126247811
Atomization free energy at 298.15 K (kcal/mol): -1909.3435971151