Molecule SMILES: Cc1ccc([nH]1)CC#C
Rotational constants A, B, C (GHz): 3.27406, 1.07568, 0.83446
Dipole moment mu (Debye): 1.3862
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1373.5873
Zero-point vibrational energy (Hartree): 0.147133
Internal energy at 0 K (Hartree): -364.82521
Internal energy at 298.15 K (Hartree): -364.816082
Enthalpy at 298.15 K (Hartree): -364.815138
Free energy at 298.15 K (Hartree): -364.859766
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1860.3859724441
Atomization energy at 298.15 K (kcal/mol): -1870.6570397561
Atomization enthalpy at 298.15 K (kcal/mol): -1880.732951769
Atomization free energy at 298.15 K (kcal/mol): -1739.4486729101