Molecule SMILES: CN1N=NC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.39973, 1.45955, 1.02769
Dipole moment mu (Debye): 2.0004
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1048.1521
Zero-point vibrational energy (Hartree): 0.089592
Internal energy at 0 K (Hartree): -490.19362
Internal energy at 298.15 K (Hartree): -490.186319
Enthalpy at 298.15 K (Hartree): -490.185375
Free energy at 298.15 K (Hartree): -490.225699
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1263.914195093
Atomization energy at 298.15 K (kcal/mol): -1270.885820083
Atomization enthalpy at 298.15 K (kcal/mol): -1277.996752071
Atomization free energy at 298.15 K (kcal/mol): -1173.448732599