Molecule SMILES: c1c(cnc(n1)N)F
Rotational constants A, B, C (GHz): 5.94627, 1.55732, 1.2348
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 871.6502
Zero-point vibrational energy (Hartree): 0.085723
Internal energy at 0 K (Hartree): -418.864381
Internal energy at 298.15 K (Hartree): -418.858122
Enthalpy at 298.15 K (Hartree): -418.857178
Free energy at 298.15 K (Hartree): -418.894669
Heat capacity at 298.15 K (cal/mol K): 23.955
Atomization energy at 0 K (kcal/mol): -1258.712772992
Atomization energy at 298.15 K (kcal/mol): -1265.450337125
Atomization enthalpy at 298.15 K (kcal/mol): -1271.968900617
Atomization free energy at 298.15 K (kcal/mol): -1176.866774122