Molecule SMILES: c1nc(nc(n1)F)F
Rotational constants A, B, C (GHz): 4.21676, 1.96615, 1.34092
Dipole moment mu (Debye): 1.1925
Isotropic polarizability alpha (Bohr^3): 45.68
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 762.0786
Zero-point vibrational energy (Hartree): 0.049929
Internal energy at 0 K (Hartree): -478.83006
Internal energy at 298.15 K (Hartree): -478.824692
Enthalpy at 298.15 K (Hartree): -478.823748
Free energy at 298.15 K (Hartree): -478.859952
Heat capacity at 298.15 K (cal/mol K): 19.19
Atomization energy at 0 K (kcal/mol): -1004.282973852
Atomization energy at 298.15 K (kcal/mol): -1008.9133627631
Atomization enthalpy at 298.15 K (kcal/mol): -1013.65293824
Atomization free energy at 298.15 K (kcal/mol): -942.076124155