Molecule SMILES: FC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 3.43706, 2.36139, 1.39973
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 54.96
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 761.3418
Zero-point vibrational energy (Hartree): 0.059034
Internal energy at 0 K (Hartree): -454.686929
Internal energy at 298.15 K (Hartree): -454.680665
Enthalpy at 298.15 K (Hartree): -454.679721
Free energy at 298.15 K (Hartree): -454.71763
Heat capacity at 298.15 K (cal/mol K): 22.631
Atomization energy at 0 K (kcal/mol): -1011.026813075
Atomization energy at 298.15 K (kcal/mol): -1015.983506666
Atomization enthalpy at 298.15 K (kcal/mol): -1021.316078148
Atomization free energy at 298.15 K (kcal/mol): -942.554913522