Molecule SMILES: N=C1NN=NC=C1C#C
Rotational constants A, B, C (GHz): 3.14717, 1.50745, 1.01924
Dipole moment mu (Debye): 0.8561
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1064.9059
Zero-point vibrational energy (Hartree): 0.089997
Internal energy at 0 K (Hartree): -411.731796
Internal energy at 298.15 K (Hartree): -411.724388
Enthalpy at 298.15 K (Hartree): -411.723444
Free energy at 298.15 K (Hartree): -411.763801
Heat capacity at 298.15 K (cal/mol K): 27.897
Atomization energy at 0 K (kcal/mol): -1356.2979526
Atomization energy at 298.15 K (kcal/mol): -1363.203689145
Atomization enthalpy at 298.15 K (kcal/mol): -1370.314621133
Atomization free energy at 298.15 K (kcal/mol): -1266.26296128