Molecule SMILES: CCN=C1NN=NC=C1
Rotational constants A, B, C (GHz): 4.0996, 1.06472, 0.90692
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1288.1376
Zero-point vibrational energy (Hartree): 0.137215
Internal energy at 0 K (Hartree): -414.16427
Internal energy at 298.15 K (Hartree): -414.156095
Enthalpy at 298.15 K (Hartree): -414.155151
Free energy at 298.15 K (Hartree): -414.19753
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1626.994040038
Atomization energy at 298.15 K (kcal/mol): -1636.972688156
Atomization enthalpy at 298.15 K (kcal/mol): -1646.455604164
Atomization free energy at 298.15 K (kcal/mol): -1511.004648969