Molecule SMILES: CC1OC(C)(C#C)C1O
Rotational constants A, B, C (GHz): 2.05528, 1.50655, 1.33129
Dipole moment mu (Debye): 0.6335
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1114.9585
Zero-point vibrational energy (Hartree): 0.155716
Internal energy at 0 K (Hartree): -422.981129
Internal energy at 298.15 K (Hartree): -422.971315
Enthalpy at 298.15 K (Hartree): -422.970371
Free energy at 298.15 K (Hartree): -423.015308
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1833.4790140331
Atomization energy at 298.15 K (kcal/mol): -1844.207535406
Atomization enthalpy at 298.15 K (kcal/mol): -1854.876443424
Atomization free energy at 298.15 K (kcal/mol): -1705.4157222951