Molecule SMILES: C#Cc1c(nn[nH]1)C#C
Rotational constants A, B, C (GHz): 2.03165, 1.89152, 0.97954
Dipole moment mu (Debye): 4.2358
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1096.1112
Zero-point vibrational energy (Hartree): 0.077114
Internal energy at 0 K (Hartree): -394.464189
Internal energy at 298.15 K (Hartree): -394.456586
Enthalpy at 298.15 K (Hartree): -394.455642
Free energy at 298.15 K (Hartree): -394.4964
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1337.318942895
Atomization energy at 298.15 K (kcal/mol): -1343.21438995
Atomization enthalpy at 298.15 K (kcal/mol): -1349.732325933
Atomization free energy at 298.15 K (kcal/mol): -1254.4068062341