Molecule SMILES: c1c(nnc(n1)F)C#N
Rotational constants A, B, C (GHz): 6.17453, 1.05012, 0.89749
Dipole moment mu (Debye): 2.7448
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.1178
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1118.7395
Zero-point vibrational energy (Hartree): 0.05462
Internal energy at 0 K (Hartree): -471.765243
Internal energy at 298.15 K (Hartree): -471.758698
Enthalpy at 298.15 K (Hartree): -471.757753
Free energy at 298.15 K (Hartree): -471.79673
Heat capacity at 298.15 K (cal/mol K): 23.345
Atomization energy at 0 K (kcal/mol): -1144.393183372
Atomization energy at 298.15 K (kcal/mol): -1149.174174443
Atomization enthalpy at 298.15 K (kcal/mol): -1154.505490907
Atomization free energy at 298.15 K (kcal/mol): -1073.920785127