Molecule SMILES: C#CC#Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 10.28819, 0.69154, 0.64799
Dipole moment mu (Debye): 2.1007
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1567.5883
Zero-point vibrational energy (Hartree): 0.066664
Internal energy at 0 K (Hartree): -410.514906
Internal energy at 298.15 K (Hartree): -410.507623
Enthalpy at 298.15 K (Hartree): -410.506679
Free energy at 298.15 K (Hartree): -410.547334
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1220.540145504
Atomization energy at 298.15 K (kcal/mol): -1225.7472151861
Atomization enthalpy at 298.15 K (kcal/mol): -1231.6721551641
Atomization free energy at 298.15 K (kcal/mol): -1144.141552263