Molecule SMILES: FC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 3.44086, 2.33642, 1.39154
Dipole moment mu (Debye): 1.4004
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 776.7836
Zero-point vibrational energy (Hartree): 0.073225
Internal energy at 0 K (Hartree): -434.832526
Internal energy at 298.15 K (Hartree): -434.826467
Enthalpy at 298.15 K (Hartree): -434.825523
Free energy at 298.15 K (Hartree): -434.862857
Heat capacity at 298.15 K (cal/mol K): 22.599
Atomization energy at 0 K (kcal/mol): -1090.119302453
Atomization energy at 298.15 K (kcal/mol): -1096.093188133
Atomization enthalpy at 298.15 K (kcal/mol): -1102.01875562
Atomization free energy at 298.15 K (kcal/mol): -1014.6776604371