Molecule SMILES: C1C2OC3C4OC3C2C14
Rotational constants A, B, C (GHz): 3.22465, 2.16122, 1.84217
Dipole moment mu (Debye): 1.2637
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 796.701
Zero-point vibrational energy (Hartree): 0.140134
Internal energy at 0 K (Hartree): -421.791788
Internal energy at 298.15 K (Hartree): -421.7864
Enthalpy at 298.15 K (Hartree): -421.785456
Free energy at 298.15 K (Hartree): -421.821231
Heat capacity at 298.15 K (cal/mol K): 24.034
Atomization energy at 0 K (kcal/mol): -1715.0084523781
Atomization energy at 298.15 K (kcal/mol): -1726.7372230971
Atomization enthalpy at 298.15 K (kcal/mol): -1736.220139105
Atomization free energy at 298.15 K (kcal/mol): -1597.3442397881