Molecule SMILES: c1c(c(nc(n1)N)F)N
Rotational constants A, B, C (GHz): 3.20913, 1.41937, 0.98578
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1100.978
Zero-point vibrational energy (Hartree): 0.102746
Internal energy at 0 K (Hartree): -474.219879
Internal energy at 298.15 K (Hartree): -474.21219
Enthalpy at 298.15 K (Hartree): -474.211246
Free energy at 298.15 K (Hartree): -474.25179
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1428.996125268
Atomization energy at 298.15 K (kcal/mol): -1436.613457019
Atomization enthalpy at 298.15 K (kcal/mol): -1444.317385012
Atomization free energy at 298.15 K (kcal/mol): -1332.047867295