Molecule SMILES: C1CC23OCC2COC13
Rotational constants A, B, C (GHz): 2.46481, 2.03988, 1.42687
Dipole moment mu (Debye): 1.8621
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 960.2679
Zero-point vibrational energy (Hartree): 0.16162
Internal energy at 0 K (Hartree): -423.002424
Internal energy at 298.15 K (Hartree): -422.995395
Enthalpy at 298.15 K (Hartree): -422.994451
Free energy at 298.15 K (Hartree): -423.033704
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1846.8418181881
Atomization energy at 298.15 K (kcal/mol): -1859.317952126
Atomization enthalpy at 298.15 K (kcal/mol): -1869.986860144
Atomization free energy at 298.15 K (kcal/mol): -1716.959377859