Molecule SMILES: NC1=NNC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.30548, 1.36345, 0.96565
Dipole moment mu (Debye): 1.7969
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1102.6728
Zero-point vibrational energy (Hartree): 0.102332
Internal energy at 0 K (Hartree): -474.16798
Internal energy at 298.15 K (Hartree): -474.160316
Enthalpy at 298.15 K (Hartree): -474.159372
Free energy at 298.15 K (Hartree): -474.199886
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1396.429035677
Atomization energy at 298.15 K (kcal/mol): -1404.062055153
Atomization enthalpy at 298.15 K (kcal/mol): -1411.765983146
Atomization free energy at 298.15 K (kcal/mol): -1299.477640159