Molecule SMILES: COC1CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.30752, 0.9548, 0.86664
Dipole moment mu (Debye): 1.4132
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1398.9619
Zero-point vibrational energy (Hartree): 0.155921
Internal energy at 0 K (Hartree): -422.965812
Internal energy at 298.15 K (Hartree): -422.956038
Enthalpy at 298.15 K (Hartree): -422.955094
Free energy at 298.15 K (Hartree): -423.000513
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -1823.8674586801
Atomization energy at 298.15 K (kcal/mol): -1834.621080413
Atomization enthalpy at 298.15 K (kcal/mol): -1845.289988431
Atomization free energy at 298.15 K (kcal/mol): -1696.13172664