Molecule SMILES: CC(O)C1(COC1)C#C
Rotational constants A, B, C (GHz): 1.98289, 1.48804, 1.20367
Dipole moment mu (Debye): 2.209
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1150.3196
Zero-point vibrational energy (Hartree): 0.156587
Internal energy at 0 K (Hartree): -422.967272
Internal energy at 298.15 K (Hartree): -422.957606
Enthalpy at 298.15 K (Hartree): -422.956662
Free energy at 298.15 K (Hartree): -423.001631
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1824.78362182
Atomization energy at 298.15 K (kcal/mol): -1835.6050145251
Atomization enthalpy at 298.15 K (kcal/mol): -1846.273922543
Atomization free energy at 298.15 K (kcal/mol): -1696.833281702