Molecule SMILES: c1cnc(cc1F)N
Rotational constants A, B, C (GHz): 3.98079, 1.80975, 1.2452
Dipole moment mu (Debye): 1.6172
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 879.1442
Zero-point vibrational energy (Hartree): 0.09746
Internal energy at 0 K (Hartree): -402.814884
Internal energy at 298.15 K (Hartree): -402.80854
Enthalpy at 298.15 K (Hartree): -402.807596
Free energy at 298.15 K (Hartree): -402.845188
Heat capacity at 298.15 K (cal/mol K): 24.882
Atomization energy at 0 K (kcal/mol): -1376.257131363
Atomization energy at 298.15 K (kcal/mol): -1383.830537484
Atomization enthalpy at 298.15 K (kcal/mol): -1390.942096981
Atomization free energy at 298.15 K (kcal/mol): -1288.04379867