Molecule SMILES: CN=C1NN=C(F)N=C1
Rotational constants A, B, C (GHz): 5.08997, 1.05048, 0.87556
Dipole moment mu (Debye): 2.2996
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.143
Electronic spatial extent r2 (Bohr^2): 1223.3058
Zero-point vibrational energy (Hartree): 0.101047
Internal energy at 0 K (Hartree): -474.146705
Internal energy at 298.15 K (Hartree): -474.139006
Enthalpy at 298.15 K (Hartree): -474.138061
Free energy at 298.15 K (Hartree): -474.179213
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -1383.078781702
Atomization energy at 298.15 K (kcal/mol): -1390.689838363
Atomization enthalpy at 298.15 K (kcal/mol): -1398.393138847
Atomization free energy at 298.15 K (kcal/mol): -1286.505146602