Molecule SMILES: FC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.16138, 2.03375, 1.36611
Dipole moment mu (Debye): 1.2035
Isotropic polarizability alpha (Bohr^3): 52.97
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 777.4902
Zero-point vibrational energy (Hartree): 0.061837
Internal energy at 0 K (Hartree): -450.902794
Internal energy at 298.15 K (Hartree): -450.896949
Enthalpy at 298.15 K (Hartree): -450.896005
Free energy at 298.15 K (Hartree): -450.933129
Heat capacity at 298.15 K (cal/mol K): 21.238
Atomization energy at 0 K (kcal/mol): -985.608933521
Atomization energy at 298.15 K (kcal/mol): -990.827925874
Atomization enthalpy at 298.15 K (kcal/mol): -996.160497356
Atomization free energy at 298.15 K (kcal/mol): -916.547175508