Molecule SMILES: C#CCn1ccnc1
Rotational constants A, B, C (GHz): 5.87708, 1.31802, 1.19645
Dipole moment mu (Debye): 3.6146
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 981.361
Zero-point vibrational energy (Hartree): 0.108271
Internal energy at 0 K (Hartree): -341.57657
Internal energy at 298.15 K (Hartree): -341.569438
Enthalpy at 298.15 K (Hartree): -341.568493
Free energy at 298.15 K (Hartree): -341.609035
Heat capacity at 298.15 K (cal/mol K): 25.858
Atomization energy at 0 K (kcal/mol): -1459.948634202
Atomization energy at 298.15 K (kcal/mol): -1467.916743484
Atomization enthalpy at 298.15 K (kcal/mol): -1475.620671477
Atomization free energy at 298.15 K (kcal/mol): -1366.574667493