Molecule SMILES: N=C1NN=C(C=C1)C#N
Rotational constants A, B, C (GHz): 5.68884, 1.05176, 0.88765
Dipole moment mu (Debye): 2.8135
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1195.9633
Zero-point vibrational energy (Hartree): 0.091967
Internal energy at 0 K (Hartree): -411.810477
Internal energy at 298.15 K (Hartree): -411.803364
Enthalpy at 298.15 K (Hartree): -411.802419
Free energy at 298.15 K (Hartree): -411.842262
Heat capacity at 298.15 K (cal/mol K): 26.7
Atomization energy at 0 K (kcal/mol): -1405.670988229
Atomization energy at 298.15 K (kcal/mol): -1412.761839929
Atomization enthalpy at 298.15 K (kcal/mol): -1419.872144408
Atomization free energy at 298.15 K (kcal/mol): -1315.497944929