Molecule SMILES: CC(C)C(O)C(O)CO
Rotational constants A, B, C (GHz): 2.88249, 0.88911, 0.80375
Dipole moment mu (Debye): 1.54
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1549.1342
Zero-point vibrational energy (Hartree): 0.202631
Internal energy at 0 K (Hartree): -462.558836
Internal energy at 298.15 K (Hartree): -462.54736
Enthalpy at 298.15 K (Hartree): -462.546416
Free energy at 298.15 K (Hartree): -462.595524
Heat capacity at 298.15 K (cal/mol K): 41.795
Atomization energy at 0 K (kcal/mol): -2058.6342633051
Atomization energy at 298.15 K (kcal/mol): -2071.8734481871
Atomization enthalpy at 298.15 K (kcal/mol): -2084.9143402251
Atomization free energy at 298.15 K (kcal/mol): -1905.147444432