Molecule SMILES: NC1=CC(=N)C=C(F)N1
Rotational constants A, B, C (GHz): 1.89518, 1.82026, 0.93062
Dipole moment mu (Debye): 4.7929
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1160.5287
Zero-point vibrational energy (Hartree): 0.114304
Internal energy at 0 K (Hartree): -458.126858
Internal energy at 298.15 K (Hartree): -458.119147
Enthalpy at 298.15 K (Hartree): -458.118203
Free energy at 298.15 K (Hartree): -458.158854
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1519.2287819231
Atomization energy at 298.15 K (kcal/mol): -1527.721488729
Atomization enthalpy at 298.15 K (kcal/mol): -1536.018412727
Atomization free energy at 298.15 K (kcal/mol): -1415.956488248