Molecule SMILES: C1C2C3OC4C3C2OC14
Rotational constants A, B, C (GHz): 2.99285, 2.21261, 2.15461
Dipole moment mu (Debye): 0.966
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 763.6086
Zero-point vibrational energy (Hartree): 0.140613
Internal energy at 0 K (Hartree): -421.79574
Internal energy at 298.15 K (Hartree): -421.790565
Enthalpy at 298.15 K (Hartree): -421.789621
Free energy at 298.15 K (Hartree): -421.82496
Heat capacity at 298.15 K (cal/mol K): 23.581
Atomization energy at 0 K (kcal/mol): -1717.4883679461
Atomization energy at 298.15 K (kcal/mol): -1729.3507980821
Atomization enthalpy at 298.15 K (kcal/mol): -1738.83371409
Atomization free energy at 298.15 K (kcal/mol): -1599.684220849