Molecule SMILES: c1c(nc(nn1)F)N
Rotational constants A, B, C (GHz): 3.99207, 2.00586, 1.33521
Dipole moment mu (Debye): 5.9256
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 807.3694
Zero-point vibrational energy (Hartree): 0.073035
Internal energy at 0 K (Hartree): -434.891029
Internal energy at 298.15 K (Hartree): -434.884628
Enthalpy at 298.15 K (Hartree): -434.883684
Free energy at 298.15 K (Hartree): -434.921642
Heat capacity at 298.15 K (cal/mol K): 23.405
Atomization energy at 0 K (kcal/mol): -1126.83046148
Atomization energy at 298.15 K (kcal/mol): -1132.589739082
Atomization enthalpy at 298.15 K (kcal/mol): -1138.515306569
Atomization free energy at 298.15 K (kcal/mol): -1051.565777002