Molecule SMILES: NC1=NNN=C(F)C1=N
Rotational constants A, B, C (GHz): 2.53656, 1.82489, 1.06175
Dipole moment mu (Debye): 2.2379
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1007.5151
Zero-point vibrational energy (Hartree): 0.090781
Internal energy at 0 K (Hartree): -490.200021
Internal energy at 298.15 K (Hartree): -490.192525
Enthalpy at 298.15 K (Hartree): -490.191581
Free energy at 298.15 K (Hartree): -490.231808
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1267.930880202
Atomization energy at 298.15 K (kcal/mol): -1274.780140937
Atomization enthalpy at 298.15 K (kcal/mol): -1281.891072925
Atomization free energy at 298.15 K (kcal/mol): -1177.28218508