Molecule SMILES: CC1=CC(=N)C(F)=NO1
Rotational constants A, B, C (GHz): 3.23979, 1.37108, 0.96918
Dipole moment mu (Debye): 2.5877
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1128.2041
Zero-point vibrational energy (Hartree): 0.100008
Internal energy at 0 K (Hartree): -477.954435
Internal energy at 298.15 K (Hartree): -477.946749
Enthalpy at 298.15 K (Hartree): -477.945805
Free energy at 298.15 K (Hartree): -477.986821
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1423.302736111
Atomization energy at 298.15 K (kcal/mol): -1430.9225778981
Atomization enthalpy at 298.15 K (kcal/mol): -1438.626505891
Atomization free energy at 298.15 K (kcal/mol): -1327.0127350791