Molecule SMILES: CC#Cc1cc(n[nH]1)C
Rotational constants A, B, C (GHz): 6.82156, 0.72102, 0.65743
Dipole moment mu (Debye): 2.4872
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1709.1789
Zero-point vibrational energy (Hartree): 0.136021
Internal energy at 0 K (Hartree): -380.886551
Internal energy at 298.15 K (Hartree): -380.877154
Enthalpy at 298.15 K (Hartree): -380.87621
Free energy at 298.15 K (Hartree): -380.92263
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1750.2738306691
Atomization energy at 298.15 K (kcal/mol): -1759.4869178071
Atomization enthalpy at 298.15 K (kcal/mol): -1768.969833815
Atomization free energy at 298.15 K (kcal/mol): -1636.6696013091