Molecule SMILES: c1cncc(c1F)N
Rotational constants A, B, C (GHz): 3.39208, 2.25014, 1.35444
Dipole moment mu (Debye): 2.2288
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 823.7301
Zero-point vibrational energy (Hartree): 0.097434
Internal energy at 0 K (Hartree): -402.803351
Internal energy at 298.15 K (Hartree): -402.796939
Enthalpy at 298.15 K (Hartree): -402.795995
Free energy at 298.15 K (Hartree): -402.833682
Heat capacity at 298.15 K (cal/mol K): 24.86
Atomization energy at 0 K (kcal/mol): -1369.020070066
Atomization energy at 298.15 K (kcal/mol): -1376.550805575
Atomization enthalpy at 298.15 K (kcal/mol): -1383.662365072
Atomization free energy at 298.15 K (kcal/mol): -1280.823680116