Molecule SMILES: FC1=NOC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.17107, 1.4672, 1.00309
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1041.7817
Zero-point vibrational energy (Hartree): 0.077646
Internal energy at 0 K (Hartree): -510.066303
Internal energy at 298.15 K (Hartree): -510.059059
Enthalpy at 298.15 K (Hartree): -510.058115
Free energy at 298.15 K (Hartree): -510.098577
Heat capacity at 298.15 K (cal/mol K): 26.754
Atomization energy at 0 K (kcal/mol): -1196.292570235
Atomization energy at 298.15 K (kcal/mol): -1202.411410494
Atomization enthalpy at 298.15 K (kcal/mol): -1208.929346477
Atomization free energy at 298.15 K (kcal/mol): -1112.687036129