Molecule SMILES: c1c([nH]c(nc1=O)F)N
Rotational constants A, B, C (GHz): 1.95908, 1.88293, 0.96159
Dipole moment mu (Debye): 8.2058
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1096.8109
Zero-point vibrational energy (Hartree): 0.090385
Internal energy at 0 K (Hartree): -494.093369
Internal energy at 298.15 K (Hartree): -494.085902
Enthalpy at 298.15 K (Hartree): -494.084958
Free energy at 298.15 K (Hartree): -494.125374
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1361.880900173
Atomization energy at 298.15 K (kcal/mol): -1368.748986178
Atomization enthalpy at 298.15 K (kcal/mol): -1375.859918166
Atomization free energy at 298.15 K (kcal/mol): -1271.7291921791