Molecule SMILES: FC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.99238, 2.00968, 1.33677
Dipole moment mu (Debye): 3.0208
Isotropic polarizability alpha (Bohr^3): 53.38
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 792.3119
Zero-point vibrational energy (Hartree): 0.059882
Internal energy at 0 K (Hartree): -454.713443
Internal energy at 298.15 K (Hartree): -454.707377
Enthalpy at 298.15 K (Hartree): -454.706433
Free energy at 298.15 K (Hartree): -454.744297
Heat capacity at 298.15 K (cal/mol K): 21.883
Atomization energy at 0 K (kcal/mol): -1027.664586701
Atomization energy at 298.15 K (kcal/mol): -1032.745527074
Atomization enthalpy at 298.15 K (kcal/mol): -1038.078098556
Atomization free energy at 298.15 K (kcal/mol): -959.288696025