Molecule SMILES: CCOCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.75592, 0.83465, 0.66572
Dipole moment mu (Debye): 3.3756
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1685.1588
Zero-point vibrational energy (Hartree): 0.15465
Internal energy at 0 K (Hartree): -422.991034
Internal energy at 298.15 K (Hartree): -422.980307
Enthalpy at 298.15 K (Hartree): -422.979363
Free energy at 298.15 K (Hartree): -423.028164
Heat capacity at 298.15 K (cal/mol K): 36.704
Atomization energy at 0 K (kcal/mol): -1839.6944906781
Atomization energy at 298.15 K (kcal/mol): -1849.8500963341
Atomization enthalpy at 298.15 K (kcal/mol): -1860.519004352
Atomization free energy at 298.15 K (kcal/mol): -1713.482977999