Molecule SMILES: c1c(cc(nc1N)F)N
Rotational constants A, B, C (GHz): 1.94294, 1.79252, 0.9336
Dipole moment mu (Debye): 4.0705
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1159.769
Zero-point vibrational energy (Hartree): 0.114346
Internal energy at 0 K (Hartree): -458.171169
Internal energy at 298.15 K (Hartree): -458.16344
Enthalpy at 298.15 K (Hartree): -458.162496
Free energy at 298.15 K (Hartree): -458.202978
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1547.034333222
Atomization energy at 298.15 K (kcal/mol): -1555.515744866
Atomization enthalpy at 298.15 K (kcal/mol): -1563.812668864
Atomization free energy at 298.15 K (kcal/mol): -1443.644695364