Molecule SMILES: NC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.93272, 1.89662, 1.28077
Dipole moment mu (Debye): 3.4017
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 890.1869
Zero-point vibrational energy (Hartree): 0.110247
Internal energy at 0 K (Hartree): -374.915812
Internal energy at 298.15 K (Hartree): -374.909
Enthalpy at 298.15 K (Hartree): -374.908056
Free energy at 298.15 K (Hartree): -374.946484
Heat capacity at 298.15 K (cal/mol K): 26.691
Atomization energy at 0 K (kcal/mol): -1375.275079778
Atomization energy at 298.15 K (kcal/mol): -1383.442736922
Atomization enthalpy at 298.15 K (kcal/mol): -1391.147292424
Atomization free energy at 298.15 K (kcal/mol): -1280.159775594