Molecule SMILES: NC1=NNC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.18493, 1.47305, 1.00853
Dipole moment mu (Debye): 3.8457
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.14
Electronic spatial extent r2 (Bohr^2): 1063.4232
Zero-point vibrational energy (Hartree): 0.090644
Internal energy at 0 K (Hartree): -490.223071
Internal energy at 298.15 K (Hartree): -490.21555
Enthalpy at 298.15 K (Hartree): -490.214606
Free energy at 298.15 K (Hartree): -490.255269
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1282.394962652
Atomization energy at 298.15 K (kcal/mol): -1289.228535662
Atomization enthalpy at 298.15 K (kcal/mol): -1296.33946765
Atomization free energy at 298.15 K (kcal/mol): -1192.004173729