Molecule SMILES: c1cnc(nc1C#N)F
Rotational constants A, B, C (GHz): 3.62903, 1.26026, 0.93542
Dipole moment mu (Debye): 3.7161
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1096.1075
Zero-point vibrational energy (Hartree): 0.067462
Internal energy at 0 K (Hartree): -455.758555
Internal energy at 298.15 K (Hartree): -455.751985
Enthalpy at 298.15 K (Hartree): -455.75104
Free energy at 298.15 K (Hartree): -455.789997
Heat capacity at 298.15 K (cal/mol K): 23.866
Atomization energy at 0 K (kcal/mol): -1288.800574524
Atomization energy at 298.15 K (kcal/mol): -1294.455058123
Atomization enthalpy at 298.15 K (kcal/mol): -1300.379370592
Atomization free energy at 298.15 K (kcal/mol): -1211.9225644071