Molecule SMILES: CC(O)C12CC(O)C1O2
Rotational constants A, B, C (GHz): 3.57915, 1.04544, 0.98136
Dipole moment mu (Debye): 1.7471
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1269.5426
Zero-point vibrational energy (Hartree): 0.157071
Internal energy at 0 K (Hartree): -460.120727
Internal energy at 298.15 K (Hartree): -460.111484
Enthalpy at 298.15 K (Hartree): -460.11054
Free energy at 298.15 K (Hartree): -460.154834
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1784.4021626521
Atomization energy at 298.15 K (kcal/mol): -1795.488364155
Atomization enthalpy at 298.15 K (kcal/mol): -1806.157272173
Atomization free energy at 298.15 K (kcal/mol): -1656.037666594