Molecule SMILES: Cc1cc([nH]c1C)C#C
Rotational constants A, B, C (GHz): 3.51789, 1.08126, 0.83564
Dipole moment mu (Debye): 1.8856
Isotropic polarizability alpha (Bohr^3): 94.62
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1372.4289
Zero-point vibrational energy (Hartree): 0.146284
Internal energy at 0 K (Hartree): -364.837602
Internal energy at 298.15 K (Hartree): -364.827929
Enthalpy at 298.15 K (Hartree): -364.826984
Free energy at 298.15 K (Hartree): -364.872811
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -1868.1620639721
Atomization energy at 298.15 K (kcal/mol): -1878.0911388791
Atomization enthalpy at 298.15 K (kcal/mol): -1888.166423383
Atomization free energy at 298.15 K (kcal/mol): -1747.6345278151