Molecule SMILES: N=C1NN=CC(=C1)C#N
Rotational constants A, B, C (GHz): 3.6323, 1.22858, 0.91806
Dipole moment mu (Debye): 3.6906
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1158.4772
Zero-point vibrational energy (Hartree): 0.091972
Internal energy at 0 K (Hartree): -411.810416
Internal energy at 298.15 K (Hartree): -411.803253
Enthalpy at 298.15 K (Hartree): -411.802308
Free energy at 298.15 K (Hartree): -411.842286
Heat capacity at 298.15 K (cal/mol K): 26.761
Atomization energy at 0 K (kcal/mol): -1405.63271018
Atomization energy at 298.15 K (kcal/mol): -1412.69218643
Atomization enthalpy at 298.15 K (kcal/mol): -1419.802490909
Atomization free energy at 298.15 K (kcal/mol): -1315.513005145