Molecule SMILES: NC1=NNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.13861, 1.47625, 1.00497
Dipole moment mu (Debye): 2.5871
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1066.3969
Zero-point vibrational energy (Hartree): 0.090933
Internal energy at 0 K (Hartree): -490.224079
Internal energy at 298.15 K (Hartree): -490.216666
Enthalpy at 298.15 K (Hartree): -490.215722
Free energy at 298.15 K (Hartree): -490.255979
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1283.027491724
Atomization energy at 298.15 K (kcal/mol): -1289.928835706
Atomization enthalpy at 298.15 K (kcal/mol): -1297.039767694
Atomization free energy at 298.15 K (kcal/mol): -1192.449705119