Molecule SMILES: C#Cc1[nH]c(nn1)C#C
Rotational constants A, B, C (GHz): 6.10615, 0.96049, 0.82994
Dipole moment mu (Debye): 5.392
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1272.0655
Zero-point vibrational energy (Hartree): 0.076931
Internal energy at 0 K (Hartree): -394.479119
Internal energy at 298.15 K (Hartree): -394.471448
Enthalpy at 298.15 K (Hartree): -394.470504
Free energy at 298.15 K (Hartree): -394.51136
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1346.687652265
Atomization energy at 298.15 K (kcal/mol): -1352.540428708
Atomization enthalpy at 298.15 K (kcal/mol): -1359.058364691
Atomization free energy at 298.15 K (kcal/mol): -1263.7943408741