Molecule SMILES: CC#Cc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 5.61971, 0.75267, 0.66653
Dipole moment mu (Debye): 1.0843
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1640.6198
Zero-point vibrational energy (Hartree): 0.123896
Internal energy at 0 K (Hartree): -400.768046
Internal energy at 298.15 K (Hartree): -400.758826
Enthalpy at 298.15 K (Hartree): -400.757881
Free energy at 298.15 K (Hartree): -400.804339
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -1688.1818151191
Atomization energy at 298.15 K (kcal/mol): -1696.6174186061
Atomization enthalpy at 298.15 K (kcal/mol): -1705.5067111
Atomization free energy at 298.15 K (kcal/mol): -1581.4494368181