Molecule SMILES: CN1C=NC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.37853, 1.35276, 0.97179
Dipole moment mu (Debye): 1.9574
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1122.7236
Zero-point vibrational energy (Hartree): 0.114369
Internal energy at 0 K (Hartree): -458.140846
Internal energy at 298.15 K (Hartree): -458.133366
Enthalpy at 298.15 K (Hartree): -458.132422
Free energy at 298.15 K (Hartree): -458.172895
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1528.006377815
Atomization energy at 298.15 K (kcal/mol): -1536.6440392001
Atomization enthalpy at 298.15 K (kcal/mol): -1544.940963198
Atomization free energy at 298.15 K (kcal/mol): -1424.767342117