Molecule SMILES: c1c(cnnc1F)N
Rotational constants A, B, C (GHz): 4.04112, 1.84592, 1.2679
Dipole moment mu (Debye): 6.2667
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 854.228
Zero-point vibrational energy (Hartree): 0.084892
Internal energy at 0 K (Hartree): -418.829038
Internal energy at 298.15 K (Hartree): -418.822704
Enthalpy at 298.15 K (Hartree): -418.82176
Free energy at 298.15 K (Hartree): -418.859363
Heat capacity at 298.15 K (cal/mol K): 24.332
Atomization energy at 0 K (kcal/mol): -1236.534722405
Atomization energy at 298.15 K (kcal/mol): -1243.225223363
Atomization enthalpy at 298.15 K (kcal/mol): -1249.743786855
Atomization free energy at 298.15 K (kcal/mol): -1154.711941368