Molecule SMILES: c1c(nc([nH]c1=O)F)N
Rotational constants A, B, C (GHz): 1.97371, 1.8909, 0.96601
Dipole moment mu (Debye): 3.0439
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1091.2936
Zero-point vibrational energy (Hartree): 0.090745
Internal energy at 0 K (Hartree): -494.11717
Internal energy at 298.15 K (Hartree): -494.109838
Enthalpy at 298.15 K (Hartree): -494.108894
Free energy at 298.15 K (Hartree): -494.148939
Heat capacity at 298.15 K (cal/mol K): 28.077
Atomization energy at 0 K (kcal/mol): -1376.816241882
Atomization energy at 298.15 K (kcal/mol): -1383.769041602
Atomization enthalpy at 298.15 K (kcal/mol): -1390.8799735901
Atomization free energy at 298.15 K (kcal/mol): -1286.516441764