Molecule SMILES: NC1=NC(=N)OC(F)=C1
Rotational constants A, B, C (GHz): 2.10775, 1.81891, 0.97648
Dipole moment mu (Debye): 5.0547
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1086.7883
Zero-point vibrational energy (Hartree): 0.089054
Internal energy at 0 K (Hartree): -494.075014
Internal energy at 298.15 K (Hartree): -494.067305
Enthalpy at 298.15 K (Hartree): -494.066361
Free energy at 298.15 K (Hartree): -494.107395
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1350.362972478
Atomization energy at 298.15 K (kcal/mol): -1357.079201305
Atomization enthalpy at 298.15 K (kcal/mol): -1364.190133293
Atomization free energy at 298.15 K (kcal/mol): -1260.447207868