Molecule SMILES: CC(C)CC(CO)CO
Rotational constants A, B, C (GHz): 2.63518, 0.77996, 0.70475
Dipole moment mu (Debye): 3.3424
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1756.3156
Zero-point vibrational energy (Hartree): 0.227051
Internal energy at 0 K (Hartree): -426.627375
Internal energy at 298.15 K (Hartree): -426.615876
Enthalpy at 298.15 K (Hartree): -426.614932
Free energy at 298.15 K (Hartree): -426.664461
Heat capacity at 298.15 K (cal/mol K): 41.995
Atomization energy at 0 K (kcal/mol): -2237.976335505
Atomization energy at 298.15 K (kcal/mol): -2252.9788206771
Atomization enthalpy at 298.15 K (kcal/mol): -2267.2057047251
Atomization free energy at 298.15 K (kcal/mol): -2071.6243271141