Molecule SMILES: c1c(ncnc1F)C#N
Rotational constants A, B, C (GHz): 3.78036, 1.20897, 0.91602
Dipole moment mu (Debye): 2.2982
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.3007
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1112.0429
Zero-point vibrational energy (Hartree): 0.067429
Internal energy at 0 K (Hartree): -455.756823
Internal energy at 298.15 K (Hartree): -455.750227
Enthalpy at 298.15 K (Hartree): -455.749282
Free energy at 298.15 K (Hartree): -455.788284
Heat capacity at 298.15 K (cal/mol K): 23.951
Atomization energy at 0 K (kcal/mol): -1287.713728936
Atomization energy at 298.15 K (kcal/mol): -1293.351897301
Atomization enthalpy at 298.15 K (kcal/mol): -1299.27620977
Atomization free energy at 298.15 K (kcal/mol): -1210.84764149