Molecule SMILES: CC#Cc1c(con1)C
Rotational constants A, B, C (GHz): 3.39601, 0.98643, 0.77173
Dipole moment mu (Debye): 3.5197
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1448.5235
Zero-point vibrational energy (Hartree): 0.122919
Internal energy at 0 K (Hartree): -400.730951
Internal energy at 298.15 K (Hartree): -400.721747
Enthalpy at 298.15 K (Hartree): -400.720803
Free energy at 298.15 K (Hartree): -400.767903
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1664.904368764
Atomization energy at 298.15 K (kcal/mol): -1673.350012395
Atomization enthalpy at 298.15 K (kcal/mol): -1682.239932398
Atomization free energy at 298.15 K (kcal/mol): -1558.585518894