Molecule SMILES: FC1=CC=NC(=N)N1
Rotational constants A, B, C (GHz): 3.89785, 1.96145, 1.30484
Dipole moment mu (Debye): 3.0707
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 832.5779
Zero-point vibrational energy (Hartree): 0.085823
Internal energy at 0 K (Hartree): -418.845745
Internal energy at 298.15 K (Hartree): -418.839613
Enthalpy at 298.15 K (Hartree): -418.838669
Free energy at 298.15 K (Hartree): -418.876196
Heat capacity at 298.15 K (cal/mol K): 23.271
Atomization energy at 0 K (kcal/mol): -1247.018515268
Atomization energy at 298.15 K (kcal/mol): -1253.835773044
Atomization enthalpy at 298.15 K (kcal/mol): -1260.354336536
Atomization free energy at 298.15 K (kcal/mol): -1165.274800365