Molecule SMILES: CC1=NCC(=N)N1C=N
Rotational constants A, B, C (GHz): 2.31078, 1.80392, 1.02581
Dipole moment mu (Debye): 1.0234
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1125.172
Zero-point vibrational energy (Hartree): 0.137492
Internal energy at 0 K (Hartree): -414.227883
Internal energy at 298.15 K (Hartree): -414.219551
Enthalpy at 298.15 K (Hartree): -414.218607
Free energy at 298.15 K (Hartree): -414.260858
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1666.911770055
Atomization energy at 298.15 K (kcal/mol): -1676.7918992601
Atomization enthalpy at 298.15 K (kcal/mol): -1686.274815268
Atomization free energy at 298.15 K (kcal/mol): -1550.743538921