Molecule SMILES: CC#Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 8.61028, 0.98021, 0.88488
Dipole moment mu (Debye): 2.0201
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1275.1273
Zero-point vibrational energy (Hartree): 0.119852
Internal energy at 0 K (Hartree): -325.546399
Internal energy at 298.15 K (Hartree): -325.538515
Enthalpy at 298.15 K (Hartree): -325.537571
Free energy at 298.15 K (Hartree): -325.580889
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1589.6202315071
Atomization energy at 298.15 K (kcal/mol): -1598.0056342741
Atomization enthalpy at 298.15 K (kcal/mol): -1606.303185781
Atomization free energy at 298.15 K (kcal/mol): -1491.1395965561