Molecule SMILES: CN1C=CC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.34291, 1.38365, 0.98455
Dipole moment mu (Debye): 4.2733
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1113.0483
Zero-point vibrational energy (Hartree): 0.114033
Internal energy at 0 K (Hartree): -458.141709
Internal energy at 298.15 K (Hartree): -458.13413
Enthalpy at 298.15 K (Hartree): -458.133186
Free energy at 298.15 K (Hartree): -458.173962
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1528.547918082
Atomization energy at 298.15 K (kcal/mol): -1537.1234560761
Atomization enthalpy at 298.15 K (kcal/mol): -1545.420380074
Atomization free energy at 298.15 K (kcal/mol): -1425.43689422