Molecule SMILES: CC1=NC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.06029, 1.46598, 0.99719
Dipole moment mu (Debye): 2.0303
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0986
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1076.2171
Zero-point vibrational energy (Hartree): 0.087614
Internal energy at 0 K (Hartree): -494.010928
Internal energy at 298.15 K (Hartree): -494.003314
Enthalpy at 298.15 K (Hartree): -494.00237
Free energy at 298.15 K (Hartree): -494.043507
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1310.148430704
Atomization energy at 298.15 K (kcal/mol): -1316.924272886
Atomization enthalpy at 298.15 K (kcal/mol): -1324.035204874
Atomization free energy at 298.15 K (kcal/mol): -1220.356912876