Molecule SMILES: CC1=C(F)NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.01274, 1.42559, 0.97353
Dipole moment mu (Debye): 1.2147
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1137.5792
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -458.128493
Internal energy at 298.15 K (Hartree): -458.120589
Enthalpy at 298.15 K (Hartree): -458.119645
Free energy at 298.15 K (Hartree): -458.1611
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1520.254759138
Atomization energy at 298.15 K (kcal/mol): -1528.626356707
Atomization enthalpy at 298.15 K (kcal/mol): -1536.923280705
Atomization free energy at 298.15 K (kcal/mol): -1417.365873462