Molecule SMILES: c1c(ncc(n1)F)C#N
Rotational constants A, B, C (GHz): 6.03786, 1.02362, 0.87524
Dipole moment mu (Debye): 2.9366
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1155.4125
Zero-point vibrational energy (Hartree): 0.067165
Internal energy at 0 K (Hartree): -455.749659
Internal energy at 298.15 K (Hartree): -455.743049
Enthalpy at 298.15 K (Hartree): -455.742105
Free energy at 298.15 K (Hartree): -455.781111
Heat capacity at 298.15 K (cal/mol K): 24.056
Atomization energy at 0 K (kcal/mol): -1283.21825446
Atomization energy at 298.15 K (kcal/mol): -1288.847637699
Atomization enthalpy at 298.15 K (kcal/mol): -1294.772577677
Atomization free energy at 298.15 K (kcal/mol): -1206.346519433