Molecule SMILES: C#CC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.33973, 1.39498, 1.04882
Dipole moment mu (Debye): 1.9327
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1182.5646
Zero-point vibrational energy (Hartree): 0.133191
Internal energy at 0 K (Hartree): -384.591302
Internal energy at 298.15 K (Hartree): -384.582103
Enthalpy at 298.15 K (Hartree): -384.581159
Free energy at 298.15 K (Hartree): -384.625737
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1725.877535767
Atomization energy at 298.15 K (kcal/mol): -1735.2154971961
Atomization enthalpy at 298.15 K (kcal/mol): -1744.698413204
Atomization free energy at 298.15 K (kcal/mol): -1611.6018717771