Molecule SMILES: COC1(CC(O)C1)C#C
Rotational constants A, B, C (GHz): 2.61772, 1.33928, 1.05381
Dipole moment mu (Debye): 2.1355
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1186.7371
Zero-point vibrational energy (Hartree): 0.156537
Internal energy at 0 K (Hartree): -422.964284
Internal energy at 298.15 K (Hartree): -422.954864
Enthalpy at 298.15 K (Hartree): -422.95392
Free energy at 298.15 K (Hartree): -422.99809
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1822.9086249281
Atomization energy at 298.15 K (kcal/mol): -1833.884384847
Atomization enthalpy at 298.15 K (kcal/mol): -1844.553292865
Atomization free energy at 298.15 K (kcal/mol): -1694.611272333