Molecule SMILES: CC12COC(CO1)CO2
Rotational constants A, B, C (GHz): 2.63937, 1.72917, 1.7213
Dipole moment mu (Debye): 0.7094
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 934.0211
Zero-point vibrational energy (Hartree): 0.160581
Internal energy at 0 K (Hartree): -460.170508
Internal energy at 298.15 K (Hartree): -460.162843
Enthalpy at 298.15 K (Hartree): -460.161899
Free energy at 298.15 K (Hartree): -460.202476
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1815.6401881811
Atomization energy at 298.15 K (kcal/mol): -1827.716598886
Atomization enthalpy at 298.15 K (kcal/mol): -1838.385506904
Atomization free energy at 298.15 K (kcal/mol): -1685.933450372