Molecule SMILES: FC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 5.85091, 1.66361, 1.29531
Dipole moment mu (Debye): 1.1044
Isotropic polarizability alpha (Bohr^3): 53.59
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 814.0431
Zero-point vibrational energy (Hartree): 0.060068
Internal energy at 0 K (Hartree): -454.70735
Internal energy at 298.15 K (Hartree): -454.701343
Enthalpy at 298.15 K (Hartree): -454.700398
Free energy at 298.15 K (Hartree): -454.737918
Heat capacity at 298.15 K (cal/mol K): 21.797
Atomization energy at 0 K (kcal/mol): -1023.841174364
Atomization energy at 298.15 K (kcal/mol): -1028.959137768
Atomization enthalpy at 298.15 K (kcal/mol): -1034.291081741
Atomization free energy at 298.15 K (kcal/mol): -955.285816114