Molecule SMILES: C#Cc1cc(c[nH]1)CO
Rotational constants A, B, C (GHz): 6.27805, 0.82476, 0.74353
Dipole moment mu (Debye): 1.9041
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1461.1994
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -400.750726
Internal energy at 298.15 K (Hartree): -400.742054
Enthalpy at 298.15 K (Hartree): -400.74111
Free energy at 298.15 K (Hartree): -400.784421
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1677.313359239
Atomization energy at 298.15 K (kcal/mol): -1686.0928376581
Atomization enthalpy at 298.15 K (kcal/mol): -1694.982757661
Atomization free energy at 298.15 K (kcal/mol): -1568.950712556