Molecule SMILES: FC1=NNC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.15421, 1.43595, 0.98674
Dipole moment mu (Debye): 2.7909
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1068.9711
Zero-point vibrational energy (Hartree): 0.090332
Internal energy at 0 K (Hartree): -490.204844
Internal energy at 298.15 K (Hartree): -490.197304
Enthalpy at 298.15 K (Hartree): -490.19636
Free energy at 298.15 K (Hartree): -490.237487
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -1270.957356109
Atomization energy at 298.15 K (kcal/mol): -1277.779006448
Atomization enthalpy at 298.15 K (kcal/mol): -1284.889938436
Atomization free energy at 298.15 K (kcal/mol): -1180.845808691