Molecule SMILES: FC1=CC(=N)N=CN1
Rotational constants A, B, C (GHz): 4.10919, 1.85218, 1.27671
Dipole moment mu (Debye): 5.3184
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 846.0039
Zero-point vibrational energy (Hartree): 0.085569
Internal energy at 0 K (Hartree): -418.83807
Internal energy at 298.15 K (Hartree): -418.831721
Enthalpy at 298.15 K (Hartree): -418.830777
Free energy at 298.15 K (Hartree): -418.868697
Heat capacity at 298.15 K (cal/mol K): 23.774
Atomization energy at 0 K (kcal/mol): -1242.202383693
Atomization energy at 298.15 K (kcal/mol): -1248.883472016
Atomization enthalpy at 298.15 K (kcal/mol): -1255.402035508
Atomization free energy at 298.15 K (kcal/mol): -1160.569110374