Molecule SMILES: c1c(nnc(n1)F)N
Rotational constants A, B, C (GHz): 6.10665, 1.61015, 1.27542
Dipole moment mu (Debye): 4.8206
Isotropic polarizability alpha (Bohr^3): 56.32
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 839.6824
Zero-point vibrational energy (Hartree): 0.073091
Internal energy at 0 K (Hartree): -434.880064
Internal energy at 298.15 K (Hartree): -434.873905
Enthalpy at 298.15 K (Hartree): -434.872961
Free energy at 298.15 K (Hartree): -434.910369
Heat capacity at 298.15 K (cal/mol K): 23.134
Atomization energy at 0 K (kcal/mol): -1119.949825295
Atomization energy at 298.15 K (kcal/mol): -1125.860960075
Atomization enthalpy at 298.15 K (kcal/mol): -1131.786527562
Atomization free energy at 298.15 K (kcal/mol): -1044.491868045