Molecule SMILES: CC1=NNC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.26321, 1.4015, 0.98631
Dipole moment mu (Debye): 2.9416
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1099.8915
Zero-point vibrational energy (Hartree): 0.101563
Internal energy at 0 K (Hartree): -474.174244
Internal energy at 298.15 K (Hartree): -474.166555
Enthalpy at 298.15 K (Hartree): -474.16561
Free energy at 298.15 K (Hartree): -474.206665
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1400.359752053
Atomization energy at 298.15 K (kcal/mol): -1407.977083804
Atomization enthalpy at 298.15 K (kcal/mol): -1415.680384288
Atomization free energy at 298.15 K (kcal/mol): -1303.73152367