Molecule SMILES: CN1C=C(F)N=CC1=N
Rotational constants A, B, C (GHz): 3.25873, 1.36814, 0.96936
Dipole moment mu (Debye): 2.0864
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1123.9805
Zero-point vibrational energy (Hartree): 0.113359
Internal energy at 0 K (Hartree): -458.118374
Internal energy at 298.15 K (Hartree): -458.110723
Enthalpy at 298.15 K (Hartree): -458.109779
Free energy at 298.15 K (Hartree): -458.150662
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1513.904995567
Atomization energy at 298.15 K (kcal/mol): -1522.435352913
Atomization enthalpy at 298.15 K (kcal/mol): -1530.732276911
Atomization free energy at 298.15 K (kcal/mol): -1410.81593452