Molecule SMILES: C#CC#Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 9.33527, 0.69478, 0.64665
Dipole moment mu (Debye): 3.6693
Isotropic polarizability alpha (Bohr^3): 99.62
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1611.5405
Zero-point vibrational energy (Hartree): 0.090127
Internal energy at 0 K (Hartree): -378.457809
Internal energy at 298.15 K (Hartree): -378.450092
Enthalpy at 298.15 K (Hartree): -378.449148
Free energy at 298.15 K (Hartree): -378.490516
Heat capacity at 298.15 K (cal/mol K): 28.496
Atomization energy at 0 K (kcal/mol): -1481.919606819
Atomization energy at 298.15 K (kcal/mol): -1488.632698101
Atomization enthalpy at 298.15 K (kcal/mol): -1495.743630089
Atomization free energy at 298.15 K (kcal/mol): -1392.9413406551