Molecule SMILES: FC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.18438, 2.03316, 1.36831
Dipole moment mu (Debye): 1.1866
Isotropic polarizability alpha (Bohr^3): 49.62
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.1308
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 765.7073
Zero-point vibrational energy (Hartree): 0.047305
Internal energy at 0 K (Hartree): -470.744654
Internal energy at 298.15 K (Hartree): -470.738604
Enthalpy at 298.15 K (Hartree): -470.73766
Free energy at 298.15 K (Hartree): -470.775727
Heat capacity at 298.15 K (cal/mol K): 21.294
Atomization energy at 0 K (kcal/mol): -898.645598756
Atomization energy at 298.15 K (kcal/mol): -902.84739902
Atomization enthalpy at 298.15 K (kcal/mol): -907.586974497
Atomization free energy at 298.15 K (kcal/mol): -836.784506518