Molecule SMILES: CN1N=NC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.51908, 1.82251, 1.06446
Dipole moment mu (Debye): 0.7119
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1029.7954
Zero-point vibrational energy (Hartree): 0.101222
Internal energy at 0 K (Hartree): -474.126834
Internal energy at 298.15 K (Hartree): -474.119338
Enthalpy at 298.15 K (Hartree): -474.118394
Free energy at 298.15 K (Hartree): -474.158897
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1370.609550363
Atomization energy at 298.15 K (kcal/mol): -1378.347991351
Atomization enthalpy at 298.15 K (kcal/mol): -1386.051919344
Atomization free energy at 298.15 K (kcal/mol): -1273.756673758