Molecule SMILES: c1c(nc(cn1)F)C#N
Rotational constants A, B, C (GHz): 3.51143, 1.26476, 0.92984
Dipole moment mu (Debye): 3.4801
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1101.4832
Zero-point vibrational energy (Hartree): 0.067134
Internal energy at 0 K (Hartree): -455.748667
Internal energy at 298.15 K (Hartree): -455.742056
Enthalpy at 298.15 K (Hartree): -455.741112
Free energy at 298.15 K (Hartree): -455.780123
Heat capacity at 298.15 K (cal/mol K): 24.087
Atomization energy at 0 K (kcal/mol): -1282.595765532
Atomization energy at 298.15 K (kcal/mol): -1288.224521262
Atomization enthalpy at 298.15 K (kcal/mol): -1294.14946124
Atomization free energy at 298.15 K (kcal/mol): -1205.726540541