Molecule SMILES: CN=C1ON=CC(F)=N1
Rotational constants A, B, C (GHz): 3.86492, 1.20329, 0.92287
Dipole moment mu (Debye): 2.4331
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1161.0625
Zero-point vibrational energy (Hartree): 0.087167
Internal energy at 0 K (Hartree): -493.996616
Internal energy at 298.15 K (Hartree): -493.988742
Enthalpy at 298.15 K (Hartree): -493.987798
Free energy at 298.15 K (Hartree): -494.030212
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1301.1675218961
Atomization energy at 298.15 K (kcal/mol): -1307.780211738
Atomization enthalpy at 298.15 K (kcal/mol): -1314.891143726
Atomization free energy at 298.15 K (kcal/mol): -1212.014180721