Molecule SMILES: COC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.52613, 1.13078, 1.06483
Dipole moment mu (Debye): 1.6653
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1214.4696
Zero-point vibrational energy (Hartree): 0.158553
Internal energy at 0 K (Hartree): -460.140236
Internal energy at 298.15 K (Hartree): -460.131557
Enthalpy at 298.15 K (Hartree): -460.130613
Free energy at 298.15 K (Hartree): -460.174386
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1796.6442357331
Atomization energy at 298.15 K (kcal/mol): -1808.084352312
Atomization enthalpy at 298.15 K (kcal/mol): -1818.75326033
Atomization free energy at 298.15 K (kcal/mol): -1668.3067225621