Molecule SMILES: N=C1NN=C(N=C1)C#C
Rotational constants A, B, C (GHz): 5.88766, 1.07515, 0.90913
Dipole moment mu (Debye): 1.9847
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 1186.2414
Zero-point vibrational energy (Hartree): 0.090182
Internal energy at 0 K (Hartree): -411.751462
Internal energy at 298.15 K (Hartree): -411.744064
Enthalpy at 298.15 K (Hartree): -411.74312
Free energy at 298.15 K (Hartree): -411.783465
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1368.638544594
Atomization energy at 298.15 K (kcal/mol): -1375.550556229
Atomization enthalpy at 298.15 K (kcal/mol): -1382.661488217
Atomization free energy at 298.15 K (kcal/mol): -1278.602298256