Molecule SMILES: c1c(nc(cn1)F)N
Rotational constants A, B, C (GHz): 3.80728, 1.97592, 1.30171
Dipole moment mu (Debye): 2.9481
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 837.2537
Zero-point vibrational energy (Hartree): 0.085551
Internal energy at 0 K (Hartree): -418.864251
Internal energy at 298.15 K (Hartree): -418.858015
Enthalpy at 298.15 K (Hartree): -418.857071
Free energy at 298.15 K (Hartree): -418.894508
Heat capacity at 298.15 K (cal/mol K): 23.964
Atomization energy at 0 K (kcal/mol): -1258.631196822
Atomization energy at 298.15 K (kcal/mol): -1265.3831936621
Atomization enthalpy at 298.15 K (kcal/mol): -1271.901757154
Atomization free energy at 298.15 K (kcal/mol): -1176.765745173