Molecule SMILES: CC1=C(F)N=CNC1=N
Rotational constants A, B, C (GHz): 2.35465, 1.84848, 1.04214
Dipole moment mu (Debye): 3.6646
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1061.492
Zero-point vibrational energy (Hartree): 0.113903
Internal energy at 0 K (Hartree): -458.145711
Internal energy at 298.15 K (Hartree): -458.138006
Enthalpy at 298.15 K (Hartree): -458.137062
Free energy at 298.15 K (Hartree): -458.177982
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1531.0592091
Atomization energy at 298.15 K (kcal/mol): -1539.5556809601
Atomization enthalpy at 298.15 K (kcal/mol): -1547.8526049581
Atomization free energy at 298.15 K (kcal/mol): -1427.9594804