Molecule SMILES: c1c(cnc(c1F)F)N
Rotational constants A, B, C (GHz): 3.12963, 1.3436, 0.94085
Dipole moment mu (Debye): 4.5336
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1112.276
Zero-point vibrational energy (Hartree): 0.089297
Internal energy at 0 K (Hartree): -502.049389
Internal energy at 298.15 K (Hartree): -502.04214
Enthalpy at 298.15 K (Hartree): -502.041196
Free energy at 298.15 K (Hartree): -502.081041
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1386.327395795
Atomization energy at 298.15 K (kcal/mol): -1393.3329062711
Atomization enthalpy at 298.15 K (kcal/mol): -1400.4438382591
Atomization free energy at 298.15 K (kcal/mol): -1296.349507794