Molecule SMILES: c1c(cnc(n1)F)N
Rotational constants A, B, C (GHz): 6.02901, 1.55188, 1.23561
Dipole moment mu (Debye): 4.9987
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 874.7728
Zero-point vibrational energy (Hartree): 0.085622
Internal energy at 0 K (Hartree): -418.861774
Internal energy at 298.15 K (Hartree): -418.855478
Enthalpy at 298.15 K (Hartree): -418.854534
Free energy at 298.15 K (Hartree): -418.892159
Heat capacity at 298.15 K (cal/mol K): 23.798
Atomization energy at 0 K (kcal/mol): -1257.076857029
Atomization energy at 298.15 K (kcal/mol): -1263.791203329
Atomization enthalpy at 298.15 K (kcal/mol): -1270.309766821
Atomization free energy at 298.15 K (kcal/mol): -1175.291726532