Molecule SMILES: Cc1c[nH]cc1C#C
Rotational constants A, B, C (GHz): 3.45483, 1.89891, 1.23472
Dipole moment mu (Debye): 2.6151
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 940.9161
Zero-point vibrational energy (Hartree): 0.118955
Internal energy at 0 K (Hartree): -325.541571
Internal energy at 298.15 K (Hartree): -325.533794
Enthalpy at 298.15 K (Hartree): -325.53285
Free energy at 298.15 K (Hartree): -325.573526
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1586.590618055
Atomization energy at 298.15 K (kcal/mol): -1595.043164285
Atomization enthalpy at 298.15 K (kcal/mol): -1603.340715792
Atomization free energy at 298.15 K (kcal/mol): -1486.5192477891