Molecule SMILES: FC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.2037, 2.01525, 1.36221
Dipole moment mu (Debye): 3.8726
Isotropic polarizability alpha (Bohr^3): 52.13
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 780.2996
Zero-point vibrational energy (Hartree): 0.061265
Internal energy at 0 K (Hartree): -454.775252
Internal energy at 298.15 K (Hartree): -454.76939
Enthalpy at 298.15 K (Hartree): -454.768445
Free energy at 298.15 K (Hartree): -454.805695
Heat capacity at 298.15 K (cal/mol K): 21.172
Atomization energy at 0 K (kcal/mol): -1066.450290482
Atomization energy at 298.15 K (kcal/mol): -1071.659242691
Atomization enthalpy at 298.15 K (kcal/mol): -1076.991186664
Atomization free energy at 298.15 K (kcal/mol): -997.816493607