Molecule SMILES: CC1=CC(=N)C(F)=NN1
Rotational constants A, B, C (GHz): 3.21653, 1.35474, 0.95896
Dipole moment mu (Debye): 4.9072
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1151.008
Zero-point vibrational energy (Hartree): 0.113278
Internal energy at 0 K (Hartree): -458.109952
Internal energy at 298.15 K (Hartree): -458.102001
Enthalpy at 298.15 K (Hartree): -458.101056
Free energy at 298.15 K (Hartree): -458.142555
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1508.6201147691
Atomization energy at 298.15 K (kcal/mol): -1516.962219415
Atomization enthalpy at 298.15 K (kcal/mol): -1525.2585159041
Atomization free energy at 298.15 K (kcal/mol): -1405.7287190571