Molecule SMILES: NC1=CC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.05322, 1.88075, 0.98194
Dipole moment mu (Debye): 3.0227
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1084.5329
Zero-point vibrational energy (Hartree): 0.089751
Internal energy at 0 K (Hartree): -494.07932
Internal energy at 298.15 K (Hartree): -494.071895
Enthalpy at 298.15 K (Hartree): -494.070951
Free energy at 298.15 K (Hartree): -494.11124
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1353.065026232
Atomization energy at 298.15 K (kcal/mol): -1359.959467615
Atomization enthalpy at 298.15 K (kcal/mol): -1367.070399603
Atomization free energy at 298.15 K (kcal/mol): -1262.859979973