Molecule SMILES: CN=C1N=CNC(F)=N1
Rotational constants A, B, C (GHz): 3.9562, 1.17018, 0.9081
Dipole moment mu (Debye): 5.7684
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1191.9203
Zero-point vibrational energy (Hartree): 0.101121
Internal energy at 0 K (Hartree): -474.181956
Internal energy at 298.15 K (Hartree): -474.174007
Enthalpy at 298.15 K (Hartree): -474.173063
Free energy at 298.15 K (Hartree): -474.215259
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1405.199101461
Atomization energy at 298.15 K (kcal/mol): -1412.653280872
Atomization enthalpy at 298.15 K (kcal/mol): -1420.357208865
Atomization free energy at 298.15 K (kcal/mol): -1309.124336016