Molecule SMILES: c1ncnc(n1)F
Rotational constants A, B, C (GHz): 6.47919, 2.86448, 1.98632
Dipole moment mu (Debye): 1.2187
Isotropic polarizability alpha (Bohr^3): 44.68
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 556.1854
Zero-point vibrational energy (Hartree): 0.057617
Internal energy at 0 K (Hartree): -379.572458
Internal energy at 298.15 K (Hartree): -379.567741
Enthalpy at 298.15 K (Hartree): -379.566797
Free energy at 298.15 K (Hartree): -379.601107
Heat capacity at 298.15 K (cal/mol K): 16.669
Atomization energy at 0 K (kcal/mol): -979.719134047
Atomization energy at 298.15 K (kcal/mol): -984.758031317
Atomization enthalpy at 298.15 K (kcal/mol): -989.498234303
Atomization free energy at 298.15 K (kcal/mol): -919.342728103