Molecule SMILES: FC1=NOC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.13708, 1.51541, 1.02181
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1015.3073
Zero-point vibrational energy (Hartree): 0.064277
Internal energy at 0 K (Hartree): -529.924473
Internal energy at 298.15 K (Hartree): -529.917288
Enthalpy at 298.15 K (Hartree): -529.916344
Free energy at 298.15 K (Hartree): -529.957378
Heat capacity at 298.15 K (cal/mol K): 25.694
Atomization energy at 0 K (kcal/mol): -1119.5639072601
Atomization energy at 298.15 K (kcal/mol): -1124.831217806
Atomization enthalpy at 298.15 K (kcal/mol): -1130.756157784
Atomization free energy at 298.15 K (kcal/mol): -1043.091895466