Molecule SMILES: NC1=C(F)N=CNC1=N
Rotational constants A, B, C (GHz): 2.42048, 1.86649, 1.05489
Dipole moment mu (Debye): 3.1379
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1028.5394
Zero-point vibrational energy (Hartree): 0.103129
Internal energy at 0 K (Hartree): -474.196654
Internal energy at 298.15 K (Hartree): -474.189275
Enthalpy at 298.15 K (Hartree): -474.188331
Free energy at 298.15 K (Hartree): -474.228262
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1414.422228743
Atomization energy at 298.15 K (kcal/mol): -1422.234088284
Atomization enthalpy at 298.15 K (kcal/mol): -1429.938016277
Atomization free energy at 298.15 K (kcal/mol): -1317.283835543