Molecule SMILES: FC1=CON=NC1=N
Rotational constants A, B, C (GHz): 3.33162, 2.37445, 1.38638
Dipole moment mu (Debye): 1.4673
Isotropic polarizability alpha (Bohr^3): 55.97
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 767.0525
Zero-point vibrational energy (Hartree): 0.058769
Internal energy at 0 K (Hartree): -454.677321
Internal energy at 298.15 K (Hartree): -454.671018
Enthalpy at 298.15 K (Hartree): -454.670074
Free energy at 298.15 K (Hartree): -454.708069
Heat capacity at 298.15 K (cal/mol K): 22.923
Atomization energy at 0 K (kcal/mol): -1004.997706603
Atomization energy at 298.15 K (kcal/mol): -1009.929927343
Atomization enthalpy at 298.15 K (kcal/mol): -1015.262498825
Atomization free energy at 298.15 K (kcal/mol): -936.555299973