Molecule SMILES: FC1=NC=CC(=N)N1
Rotational constants A, B, C (GHz): 3.89155, 1.96171, 1.30425
Dipole moment mu (Debye): 1.6329
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 833.6358
Zero-point vibrational energy (Hartree): 0.08609
Internal energy at 0 K (Hartree): -418.850888
Internal energy at 298.15 K (Hartree): -418.844832
Enthalpy at 298.15 K (Hartree): -418.843888
Free energy at 298.15 K (Hartree): -418.881167
Heat capacity at 298.15 K (cal/mol K): 23.127
Atomization energy at 0 K (kcal/mol): -1250.245794055
Atomization energy at 298.15 K (kcal/mol): -1257.110742515
Atomization enthalpy at 298.15 K (kcal/mol): -1263.629306007
Atomization free energy at 298.15 K (kcal/mol): -1168.394147604