Molecule SMILES: C#CC1=CCOC12CC2
Rotational constants A, B, C (GHz): 2.4549, 1.68323, 1.09312
Dipole moment mu (Debye): 1.1356
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1099.9948
Zero-point vibrational energy (Hartree): 0.134479
Internal energy at 0 K (Hartree): -384.648571
Internal energy at 298.15 K (Hartree): -384.640315
Enthalpy at 298.15 K (Hartree): -384.63937
Free energy at 298.15 K (Hartree): -384.681607
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1761.8143486881
Atomization energy at 298.15 K (kcal/mol): -1771.7440511041
Atomization enthalpy at 298.15 K (kcal/mol): -1781.226339603
Atomization free energy at 298.15 K (kcal/mol): -1646.660799607