Molecule SMILES: CC(CCC#C)C1CO1
Rotational constants A, B, C (GHz): 3.39036, 0.72865, 0.63091
Dipole moment mu (Debye): 2.1886
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1771.7247
Zero-point vibrational energy (Hartree): 0.179604
Internal energy at 0 K (Hartree): -387.038517
Internal energy at 298.15 K (Hartree): -387.02817
Enthalpy at 298.15 K (Hartree): -387.027225
Free energy at 298.15 K (Hartree): -387.074763
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -2005.8237333741
Atomization energy at 298.15 K (kcal/mol): -2017.9955254471
Atomization enthalpy at 298.15 K (kcal/mol): -2029.849797966
Atomization free energy at 298.15 K (kcal/mol): -1865.9425646391