Molecule SMILES: NC1=NC(=N)NC(F)=N1
Rotational constants A, B, C (GHz): 2.04271, 1.94916, 0.99743
Dipole moment mu (Debye): 2.5752
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1066.369
Zero-point vibrational energy (Hartree): 0.09118
Internal energy at 0 K (Hartree): -490.281158
Internal energy at 298.15 K (Hartree): -490.273416
Enthalpy at 298.15 K (Hartree): -490.272472
Free energy at 298.15 K (Hartree): -490.314257
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1318.845077935
Atomization energy at 298.15 K (kcal/mol): -1325.539971456
Atomization enthalpy at 298.15 K (kcal/mol): -1332.650903444
Atomization free energy at 298.15 K (kcal/mol): -1229.019674621