Molecule SMILES: NC1=CC(F)=NNC1=N
Rotational constants A, B, C (GHz): 3.2584, 1.36948, 0.96429
Dipole moment mu (Debye): 2.2021
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1103.7842
Zero-point vibrational energy (Hartree): 0.102282
Internal energy at 0 K (Hartree): -474.174902
Internal energy at 298.15 K (Hartree): -474.167162
Enthalpy at 298.15 K (Hartree): -474.166218
Free energy at 298.15 K (Hartree): -474.207115
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1400.772652975
Atomization energy at 298.15 K (kcal/mol): -1408.357981767
Atomization enthalpy at 298.15 K (kcal/mol): -1416.0619097601
Atomization free energy at 298.15 K (kcal/mol): -1304.01390272