Molecule SMILES: CC12COC(CN1)OC2
Rotational constants A, B, C (GHz): 2.60706, 1.67812, 1.67285
Dipole moment mu (Debye): 1.9589
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 961.3202
Zero-point vibrational energy (Hartree): 0.173762
Internal energy at 0 K (Hartree): -440.286452
Internal energy at 298.15 K (Hartree): -440.278714
Enthalpy at 298.15 K (Hartree): -440.27777
Free energy at 298.15 K (Hartree): -440.318463
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1876.1251531821
Atomization energy at 298.15 K (kcal/mol): -1889.044308474
Atomization enthalpy at 298.15 K (kcal/mol): -1900.306212497
Atomization free energy at 298.15 K (kcal/mol): -1739.707834127