Molecule SMILES: C#CCc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.45767, 1.27763, 0.95426
Dipole moment mu (Debye): 0.3447
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1175.2852
Zero-point vibrational energy (Hartree): 0.123918
Internal energy at 0 K (Hartree): -400.749887
Internal energy at 298.15 K (Hartree): -400.741388
Enthalpy at 298.15 K (Hartree): -400.740444
Free energy at 298.15 K (Hartree): -400.783289
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1676.7868791881
Atomization energy at 298.15 K (kcal/mol): -1685.6749166641
Atomization enthalpy at 298.15 K (kcal/mol): -1694.564836667
Atomization free energy at 298.15 K (kcal/mol): -1568.2403723681