Molecule SMILES: C#CCc1ccco1
Rotational constants A, B, C (GHz): 5.59265, 1.31571, 1.19412
Dipole moment mu (Debye): 0.8466
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 995.2445
Zero-point vibrational energy (Hartree): 0.107046
Internal energy at 0 K (Hartree): -345.396532
Internal energy at 298.15 K (Hartree): -345.389366
Enthalpy at 298.15 K (Hartree): -345.388422
Free energy at 298.15 K (Hartree): -345.428602
Heat capacity at 298.15 K (cal/mol K): 26.441
Atomization energy at 0 K (kcal/mol): -1507.848278699
Atomization energy at 298.15 K (kcal/mol): -1515.7956801841
Atomization enthalpy at 298.15 K (kcal/mol): -1523.500235686
Atomization free energy at 298.15 K (kcal/mol): -1414.5866361011