Molecule SMILES: FC1=CNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.78536, 1.56653, 1.23273
Dipole moment mu (Debye): 1.6529
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1396
Electronic spatial extent r2 (Bohr^2): 871.5409
Zero-point vibrational energy (Hartree): 0.08554
Internal energy at 0 K (Hartree): -418.830987
Internal energy at 298.15 K (Hartree): -418.824836
Enthalpy at 298.15 K (Hartree): -418.823892
Free energy at 298.15 K (Hartree): -418.861364
Heat capacity at 298.15 K (cal/mol K): 23.529
Atomization energy at 0 K (kcal/mol): -1237.757737446
Atomization energy at 298.15 K (kcal/mol): -1244.563072551
Atomization enthalpy at 298.15 K (kcal/mol): -1251.081636043
Atomization free energy at 298.15 K (kcal/mol): -1155.967586877