Molecule SMILES: CC1=NOC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.08465, 1.47176, 1.00255
Dipole moment mu (Debye): 1.8175
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1086.8011
Zero-point vibrational energy (Hartree): 0.087762
Internal energy at 0 K (Hartree): -494.013987
Internal energy at 298.15 K (Hartree): -494.00636
Enthalpy at 298.15 K (Hartree): -494.005416
Free energy at 298.15 K (Hartree): -494.046514
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1312.067980735
Atomization energy at 298.15 K (kcal/mol): -1318.8356653
Atomization enthalpy at 298.15 K (kcal/mol): -1325.9465972881
Atomization free energy at 298.15 K (kcal/mol): -1222.243832439