Molecule SMILES: c1cc(oc1)C#CCO
Rotational constants A, B, C (GHz): 6.87153, 0.64479, 0.6145
Dipole moment mu (Debye): 1.3715
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1758.1931
Zero-point vibrational energy (Hartree): 0.112354
Internal energy at 0 K (Hartree): -420.616942
Internal energy at 298.15 K (Hartree): -420.608438
Enthalpy at 298.15 K (Hartree): -420.607494
Free energy at 298.15 K (Hartree): -420.651666
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1605.6336336781
Atomization energy at 298.15 K (kcal/mol): -1613.629980865
Atomization enthalpy at 298.15 K (kcal/mol): -1621.926904863
Atomization free energy at 298.15 K (kcal/mol): -1504.6542578891