Molecule SMILES: NC1=NC(F)=NNC1=N
Rotational constants A, B, C (GHz): 3.27746, 1.44392, 1.00233
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1056.6801
Zero-point vibrational energy (Hartree): 0.091242
Internal energy at 0 K (Hartree): -490.236885
Internal energy at 298.15 K (Hartree): -490.2296
Enthalpy at 298.15 K (Hartree): -490.228656
Free energy at 298.15 K (Hartree): -490.268582
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1291.063371978
Atomization energy at 298.15 K (kcal/mol): -1298.045037112
Atomization enthalpy at 298.15 K (kcal/mol): -1305.1559691
Atomization free energy at 298.15 K (kcal/mol): -1200.358201046