Molecule SMILES: OC1CC2OC3C2C13O
Rotational constants A, B, C (GHz): 2.29478, 2.08828, 1.55785
Dipole moment mu (Debye): 1.1858
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 903.5164
Zero-point vibrational energy (Hartree): 0.136703
Internal energy at 0 K (Hartree): -458.916079
Internal energy at 298.15 K (Hartree): -458.908913
Enthalpy at 298.15 K (Hartree): -458.907969
Free energy at 298.15 K (Hartree): -458.947235
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1656.3263207341
Atomization energy at 298.15 K (kcal/mol): -1666.938752942
Atomization enthalpy at 298.15 K (kcal/mol): -1676.42166895
Atomization free energy at 298.15 K (kcal/mol): -1539.481007389