Molecule SMILES: FC1=NC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.28188, 1.38959, 0.97624
Dipole moment mu (Debye): 2.7713
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1036.3
Zero-point vibrational energy (Hartree): 0.065531
Internal energy at 0 K (Hartree): -537.949523
Internal energy at 298.15 K (Hartree): -537.942805
Enthalpy at 298.15 K (Hartree): -537.941861
Free energy at 298.15 K (Hartree): -537.981089
Heat capacity at 298.15 K (cal/mol K): 24.832
Atomization energy at 0 K (kcal/mol): -1187.327349152
Atomization energy at 298.15 K (kcal/mol): -1192.8883339101
Atomization enthalpy at 298.15 K (kcal/mol): -1198.8132738881
Atomization free energy at 298.15 K (kcal/mol): -1110.410433477