Molecule SMILES: CC1(CC(O)CO)CO1
Rotational constants A, B, C (GHz): 3.3579, 0.85416, 0.76208
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1541.207
Zero-point vibrational energy (Hartree): 0.180097
Internal energy at 0 K (Hartree): -461.338083
Internal energy at 298.15 K (Hartree): -461.327932
Enthalpy at 298.15 K (Hartree): -461.326988
Free energy at 298.15 K (Hartree): -461.373573
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -1920.4523889421
Atomization energy at 298.15 K (kcal/mol): -1932.745917761
Atomization enthalpy at 298.15 K (kcal/mol): -1944.600817789
Atomization free energy at 298.15 K (kcal/mol): -1779.5847760591