Molecule SMILES: CC#Cc1cc(on1)C
Rotational constants A, B, C (GHz): 6.87762, 0.72643, 0.66246
Dipole moment mu (Debye): 3.1155
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1684.03
Zero-point vibrational energy (Hartree): 0.12278
Internal energy at 0 K (Hartree): -400.735616
Internal energy at 298.15 K (Hartree): -400.726385
Enthalpy at 298.15 K (Hartree): -400.725441
Free energy at 298.15 K (Hartree): -400.773025
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1667.831698249
Atomization energy at 298.15 K (kcal/mol): -1676.260399137
Atomization enthalpy at 298.15 K (kcal/mol): -1685.15031914
Atomization free energy at 298.15 K (kcal/mol): -1561.7996199921