Molecule SMILES: c1c(nnc(n1)C#N)F
Rotational constants A, B, C (GHz): 6.16259, 1.05212, 0.89869
Dipole moment mu (Debye): 4.4514
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.1141
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1118.2957
Zero-point vibrational energy (Hartree): 0.054373
Internal energy at 0 K (Hartree): -471.758261
Internal energy at 298.15 K (Hartree): -471.751692
Enthalpy at 298.15 K (Hartree): -471.750748
Free energy at 298.15 K (Hartree): -471.789713
Heat capacity at 298.15 K (cal/mol K): 23.527
Atomization energy at 0 K (kcal/mol): -1140.011915534
Atomization energy at 298.15 K (kcal/mol): -1144.777846389
Atomization enthalpy at 298.15 K (kcal/mol): -1150.109790362
Atomization free energy at 298.15 K (kcal/mol): -1069.517554474