Molecule SMILES: FC1=C(F)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.40537, 1.88603, 1.05714
Dipole moment mu (Debye): 0.149
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 964.1465
Zero-point vibrational energy (Hartree): 0.051185
Internal energy at 0 K (Hartree): -553.92574
Internal energy at 298.15 K (Hartree): -553.918747
Enthalpy at 298.15 K (Hartree): -553.917803
Free energy at 298.15 K (Hartree): -553.957634
Heat capacity at 298.15 K (cal/mol K): 25.222
Atomization energy at 0 K (kcal/mol): -1023.799131261
Atomization energy at 298.15 K (kcal/mol): -1028.2983707911
Atomization enthalpy at 298.15 K (kcal/mol): -1033.6303147641
Atomization free energy at 298.15 K (kcal/mol): -953.465412505