Molecule SMILES: CC(C)OC(CO)CO
Rotational constants A, B, C (GHz): 2.24764, 1.04578, 0.97458
Dipole moment mu (Debye): 2.1895
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1414.2938
Zero-point vibrational energy (Hartree): 0.203777
Internal energy at 0 K (Hartree): -462.555239
Internal energy at 298.15 K (Hartree): -462.544437
Enthalpy at 298.15 K (Hartree): -462.543493
Free energy at 298.15 K (Hartree): -462.591145
Heat capacity at 298.15 K (cal/mol K): 39.712
Atomization energy at 0 K (kcal/mol): -2056.377113432
Atomization energy at 298.15 K (kcal/mol): -2070.0392393801
Atomization enthalpy at 298.15 K (kcal/mol): -2083.0801314181
Atomization free energy at 298.15 K (kcal/mol): -1902.3995825211