Molecule SMILES: COC(C)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.57965, 1.20385, 0.96548
Dipole moment mu (Debye): 1.0831
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1315.0201
Zero-point vibrational energy (Hartree): 0.179247
Internal energy at 0 K (Hartree): -387.037355
Internal energy at 298.15 K (Hartree): -387.027012
Enthalpy at 298.15 K (Hartree): -387.026068
Free energy at 298.15 K (Hartree): -387.072592
Heat capacity at 298.15 K (cal/mol K): 38.293
Atomization energy at 0 K (kcal/mol): -2005.094567916
Atomization energy at 298.15 K (kcal/mol): -2017.2688700251
Atomization enthalpy at 298.15 K (kcal/mol): -2029.123770053
Atomization free energy at 298.15 K (kcal/mol): -1864.5802426001