Molecule SMILES: C(CC(CO)CO)CO
Rotational constants A, B, C (GHz): 2.19754, 0.69184, 0.55393
Dipole moment mu (Debye): 1.4209
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1996.0297
Zero-point vibrational energy (Hartree): 0.203342
Internal energy at 0 K (Hartree): -462.544814
Internal energy at 298.15 K (Hartree): -462.533101
Enthalpy at 298.15 K (Hartree): -462.532157
Free energy at 298.15 K (Hartree): -462.582814
Heat capacity at 298.15 K (cal/mol K): 40.822
Atomization energy at 0 K (kcal/mol): -2049.8353321071
Atomization energy at 298.15 K (kcal/mol): -2062.925797356
Atomization enthalpy at 298.15 K (kcal/mol): -2075.966689394
Atomization free energy at 298.15 K (kcal/mol): -1897.1718050421