Molecule SMILES: CC1OCC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.80061, 1.20116, 1.04578
Dipole moment mu (Debye): 2.932
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1189.3988
Zero-point vibrational energy (Hartree): 0.159033
Internal energy at 0 K (Hartree): -460.145534
Internal energy at 298.15 K (Hartree): -460.137335
Enthalpy at 298.15 K (Hartree): -460.136391
Free energy at 298.15 K (Hartree): -460.178148
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1799.9687784151
Atomization energy at 298.15 K (kcal/mol): -1811.710099314
Atomization enthalpy at 298.15 K (kcal/mol): -1822.379007332
Atomization free energy at 298.15 K (kcal/mol): -1670.6674114201