Molecule SMILES: N=C1NN=NC(=C1)C#C
Rotational constants A, B, C (GHz): 3.75783, 1.24287, 0.93397
Dipole moment mu (Debye): 0.5095
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1154.4415
Zero-point vibrational energy (Hartree): 0.089731
Internal energy at 0 K (Hartree): -411.73103
Internal energy at 298.15 K (Hartree): -411.723616
Enthalpy at 298.15 K (Hartree): -411.722672
Free energy at 298.15 K (Hartree): -411.763033
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1355.817280706
Atomization energy at 298.15 K (kcal/mol): -1362.719252197
Atomization enthalpy at 298.15 K (kcal/mol): -1369.830184185
Atomization free energy at 298.15 K (kcal/mol): -1265.781034368