Molecule SMILES: CCC#CCC1CCO1
Rotational constants A, B, C (GHz): 5.88991, 0.5646, 0.53416
Dipole moment mu (Debye): 1.5251
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 2134.3176
Zero-point vibrational energy (Hartree): 0.181265
Internal energy at 0 K (Hartree): -387.05052
Internal energy at 298.15 K (Hartree): -387.040289
Enthalpy at 298.15 K (Hartree): -387.039345
Free energy at 298.15 K (Hartree): -387.088305
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -2013.3557239011
Atomization energy at 298.15 K (kcal/mol): -2025.6003070181
Atomization enthalpy at 298.15 K (kcal/mol): -2037.455207046
Atomization free energy at 298.15 K (kcal/mol): -1874.4402915171