Molecule SMILES: FC1=NC=NC(=N)N1
Rotational constants A, B, C (GHz): 4.1106, 1.99608, 1.34363
Dipole moment mu (Debye): 1.1888
Isotropic polarizability alpha (Bohr^3): 55.87
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 799.9234
Zero-point vibrational energy (Hartree): 0.074698
Internal energy at 0 K (Hartree): -434.912058
Internal energy at 298.15 K (Hartree): -434.906151
Enthalpy at 298.15 K (Hartree): -434.905206
Free energy at 298.15 K (Hartree): -434.942376
Heat capacity at 298.15 K (cal/mol K): 21.837
Atomization energy at 0 K (kcal/mol): -1140.026348241
Atomization energy at 298.15 K (kcal/mol): -1146.095615289
Atomization enthalpy at 298.15 K (kcal/mol): -1152.020555267
Atomization free energy at 298.15 K (kcal/mol): -1064.576548608