Molecule SMILES: CC#Cc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 6.42583, 0.72237, 0.65201
Dipole moment mu (Debye): 1.6304
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1669.9615
Zero-point vibrational energy (Hartree): 0.123871
Internal energy at 0 K (Hartree): -400.763669
Internal energy at 298.15 K (Hartree): -400.754419
Enthalpy at 298.15 K (Hartree): -400.753474
Free energy at 298.15 K (Hartree): -400.799259
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1685.4352082261
Atomization energy at 298.15 K (kcal/mol): -1693.8519864431
Atomization enthalpy at 298.15 K (kcal/mol): -1702.741278937
Atomization free energy at 298.15 K (kcal/mol): -1578.2616910981