Molecule SMILES: CC1=NC(=N)NC(F)=N1
Rotational constants A, B, C (GHz): 2.01058, 1.90411, 0.98386
Dipole moment mu (Debye): 1.1709
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1108.7202
Zero-point vibrational energy (Hartree): 0.10191
Internal energy at 0 K (Hartree): -474.213565
Internal energy at 298.15 K (Hartree): -474.205963
Enthalpy at 298.15 K (Hartree): -474.205019
Free energy at 298.15 K (Hartree): -474.246
Heat capacity at 298.15 K (cal/mol K): 28.016
Atomization energy at 0 K (kcal/mol): -1425.034033442
Atomization energy at 298.15 K (kcal/mol): -1432.705958476
Atomization enthalpy at 298.15 K (kcal/mol): -1440.409886469
Atomization free energy at 298.15 K (kcal/mol): -1328.414590185