Molecule SMILES: COC1(CC1)C#CCO
Rotational constants A, B, C (GHz): 2.76551, 0.81812, 0.70954
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1645.5772
Zero-point vibrational energy (Hartree): 0.15636
Internal energy at 0 K (Hartree): -422.961286
Internal energy at 298.15 K (Hartree): -422.950982
Enthalpy at 298.15 K (Hartree): -422.950038
Free energy at 298.15 K (Hartree): -422.997839
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -1821.027352946
Atomization energy at 298.15 K (kcal/mol): -1831.448394909
Atomization enthalpy at 298.15 K (kcal/mol): -1842.117302927
Atomization free energy at 298.15 K (kcal/mol): -1694.4537675741