Molecule SMILES: CC#Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 8.54009, 1.00215, 0.90195
Dipole moment mu (Debye): 1.8027
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1258.1149
Zero-point vibrational energy (Hartree): 0.119888
Internal energy at 0 K (Hartree): -325.548693
Internal energy at 298.15 K (Hartree): -325.540835
Enthalpy at 298.15 K (Hartree): -325.539891
Free energy at 298.15 K (Hartree): -325.583067
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1591.0597371531
Atomization energy at 298.15 K (kcal/mol): -1599.4614551541
Atomization enthalpy at 298.15 K (kcal/mol): -1607.759006661
Atomization free energy at 298.15 K (kcal/mol): -1492.5063111581