Molecule SMILES: CC1=C(F)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.29991, 1.86391, 1.03621
Dipole moment mu (Debye): 4.5069
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1076.8409
Zero-point vibrational energy (Hartree): 0.113153
Internal energy at 0 K (Hartree): -458.099028
Internal energy at 298.15 K (Hartree): -458.090989
Enthalpy at 298.15 K (Hartree): -458.090045
Free energy at 298.15 K (Hartree): -458.131769
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1501.765206453
Atomization energy at 298.15 K (kcal/mol): -1510.052090307
Atomization enthalpy at 298.15 K (kcal/mol): -1518.349014305
Atomization free energy at 298.15 K (kcal/mol): -1398.9604069831