Molecule SMILES: NC1=C(F)C=NNC1=N
Rotational constants A, B, C (GHz): 2.35959, 1.86599, 1.04249
Dipole moment mu (Debye): 0.6513
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1036.8176
Zero-point vibrational energy (Hartree): 0.102652
Internal energy at 0 K (Hartree): -474.166894
Internal energy at 298.15 K (Hartree): -474.159346
Enthalpy at 298.15 K (Hartree): -474.158402
Free energy at 298.15 K (Hartree): -474.198666
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1395.747560903
Atomization energy at 298.15 K (kcal/mol): -1403.4533714231
Atomization enthalpy at 298.15 K (kcal/mol): -1411.157299416
Atomization free energy at 298.15 K (kcal/mol): -1298.712079179