Molecule SMILES: CN1N=C(F)C=NC1=N
Rotational constants A, B, C (GHz): 3.202, 1.44962, 1.00408
Dipole moment mu (Debye): 1.1003
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1079.9187
Zero-point vibrational energy (Hartree): 0.10126
Internal energy at 0 K (Hartree): -474.151497
Internal energy at 298.15 K (Hartree): -474.143915
Enthalpy at 298.15 K (Hartree): -474.14297
Free energy at 298.15 K (Hartree): -474.183952
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1386.08580483
Atomization energy at 298.15 K (kcal/mol): -1393.770280044
Atomization enthalpy at 298.15 K (kcal/mol): -1401.473580528
Atomization free energy at 298.15 K (kcal/mol): -1289.478911753