Molecule SMILES: C1C2C3OC4OC3C2C14
Rotational constants A, B, C (GHz): 3.05286, 2.21206, 2.16108
Dipole moment mu (Debye): 1.8919
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 763.5553
Zero-point vibrational energy (Hartree): 0.140739
Internal energy at 0 K (Hartree): -421.803146
Internal energy at 298.15 K (Hartree): -421.79799
Enthalpy at 298.15 K (Hartree): -421.797046
Free energy at 298.15 K (Hartree): -421.832357
Heat capacity at 298.15 K (cal/mol K): 23.447
Atomization energy at 0 K (kcal/mol): -1722.1356996001
Atomization energy at 298.15 K (kcal/mol): -1734.010052407
Atomization enthalpy at 298.15 K (kcal/mol): -1743.4929684151
Atomization free energy at 298.15 K (kcal/mol): -1604.325904922