Molecule SMILES: C1C2OC3OC4C2C4C13
Rotational constants A, B, C (GHz): 2.89944, 2.38521, 2.04377
Dipole moment mu (Debye): 2.5354
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 768.4118
Zero-point vibrational energy (Hartree): 0.140875
Internal energy at 0 K (Hartree): -421.821262
Internal energy at 298.15 K (Hartree): -421.816052
Enthalpy at 298.15 K (Hartree): -421.815108
Free energy at 298.15 K (Hartree): -421.850509
Heat capacity at 298.15 K (cal/mol K): 23.73
Atomization energy at 0 K (kcal/mol): -1733.503652644
Atomization energy at 298.15 K (kcal/mol): -1745.344119965
Atomization enthalpy at 298.15 K (kcal/mol): -1754.827035973
Atomization free energy at 298.15 K (kcal/mol): -1615.71644829