Molecule SMILES: FC1=CN=CC(=N)N1
Rotational constants A, B, C (GHz): 3.7709, 1.976, 1.29658
Dipole moment mu (Debye): 0.9904
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 837.1207
Zero-point vibrational energy (Hartree): 0.085545
Internal energy at 0 K (Hartree): -418.832387
Internal energy at 298.15 K (Hartree): -418.826249
Enthalpy at 298.15 K (Hartree): -418.825305
Free energy at 298.15 K (Hartree): -418.862742
Heat capacity at 298.15 K (cal/mol K): 23.463
Atomization energy at 0 K (kcal/mol): -1238.636250046
Atomization energy at 298.15 K (kcal/mol): -1245.4497427681
Atomization enthalpy at 298.15 K (kcal/mol): -1251.96830626
Atomization free energy at 298.15 K (kcal/mol): -1156.832294279