Molecule SMILES: C1C23CCOC12COC3
Rotational constants A, B, C (GHz): 3.1691, 1.66366, 1.42419
Dipole moment mu (Debye): 1.9759
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 968.4672
Zero-point vibrational energy (Hartree): 0.162046
Internal energy at 0 K (Hartree): -423.012325
Internal energy at 298.15 K (Hartree): -423.005321
Enthalpy at 298.15 K (Hartree): -423.004377
Free energy at 298.15 K (Hartree): -423.043374
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1853.054784797
Atomization energy at 298.15 K (kcal/mol): -1865.54660646
Atomization enthalpy at 298.15 K (kcal/mol): -1876.215514478
Atomization free energy at 298.15 K (kcal/mol): -1723.027389889