Molecule SMILES: O=C1NN=NC(=C1)C#C
Rotational constants A, B, C (GHz): 3.82916, 1.23847, 0.9358
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1131.5342
Zero-point vibrational energy (Hartree): 0.077801
Internal energy at 0 K (Hartree): -431.635958
Internal energy at 298.15 K (Hartree): -431.628773
Enthalpy at 298.15 K (Hartree): -431.627829
Free energy at 298.15 K (Hartree): -431.667814
Heat capacity at 298.15 K (cal/mol K): 26.755
Atomization energy at 0 K (kcal/mol): -1308.429683553
Atomization energy at 298.15 K (kcal/mol): -1314.586801861
Atomization enthalpy at 298.15 K (kcal/mol): -1321.104737844
Atomization free energy at 298.15 K (kcal/mol): -1225.038757525