Molecule SMILES: C#CCC1OC2CC1C2
Rotational constants A, B, C (GHz): 3.96636, 1.07775, 1.00563
Dipole moment mu (Debye): 1.4721
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1232.9511
Zero-point vibrational energy (Hartree): 0.159932
Internal energy at 0 K (Hartree): -385.835085
Internal energy at 298.15 K (Hartree): -385.827268
Enthalpy at 298.15 K (Hartree): -385.826324
Free energy at 298.15 K (Hartree): -385.867698
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1878.5109424
Atomization energy at 298.15 K (kcal/mol): -1890.4932267551
Atomization enthalpy at 298.15 K (kcal/mol): -1901.162134773
Atomization free energy at 298.15 K (kcal/mol): -1749.7209952401