Molecule SMILES: FC1=NNC=CC1=N
Rotational constants A, B, C (GHz): 3.37764, 2.36613, 1.39141
Dipole moment mu (Debye): 4.4329
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 792.989
Zero-point vibrational energy (Hartree): 0.085898
Internal energy at 0 K (Hartree): -418.812364
Internal energy at 298.15 K (Hartree): -418.806161
Enthalpy at 298.15 K (Hartree): -418.805217
Free energy at 298.15 K (Hartree): -418.842699
Heat capacity at 298.15 K (cal/mol K): 23.651
Atomization energy at 0 K (kcal/mol): -1226.071637339
Atomization energy at 298.15 K (kcal/mol): -1232.844341976
Atomization enthalpy at 298.15 K (kcal/mol): -1239.362905468
Atomization free energy at 298.15 K (kcal/mol): -1144.255131392