Molecule SMILES: C#CCc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 3.90065, 0.93908, 0.80386
Dipole moment mu (Debye): 1.5596
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1380.0604
Zero-point vibrational energy (Hartree): 0.123499
Internal energy at 0 K (Hartree): -400.745771
Internal energy at 298.15 K (Hartree): -400.736919
Enthalpy at 298.15 K (Hartree): -400.735975
Free energy at 298.15 K (Hartree): -400.779879
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1674.2040521441
Atomization energy at 298.15 K (kcal/mol): -1682.8705789431
Atomization enthalpy at 298.15 K (kcal/mol): -1691.760498946
Atomization free energy at 298.15 K (kcal/mol): -1566.100566678