Molecule SMILES: C1OC2C3C4OC3C1C24
Rotational constants A, B, C (GHz): 3.71689, 1.9116, 1.67862
Dipole moment mu (Debye): 0.482
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 827.9288
Zero-point vibrational energy (Hartree): 0.139973
Internal energy at 0 K (Hartree): -421.784651
Internal energy at 298.15 K (Hartree): -421.779098
Enthalpy at 298.15 K (Hartree): -421.778154
Free energy at 298.15 K (Hartree): -421.814359
Heat capacity at 298.15 K (cal/mol K): 24.119
Atomization energy at 0 K (kcal/mol): -1710.5299206451
Atomization energy at 298.15 K (kcal/mol): -1722.1551523791
Atomization enthalpy at 298.15 K (kcal/mol): -1731.638068387
Atomization free energy at 298.15 K (kcal/mol): -1593.03199794