Molecule SMILES: CCOCC(=O)CC#C
Rotational constants A, B, C (GHz): 6.99516, 0.5816, 0.54708
Dipole moment mu (Debye): 3.574
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 2010.1422
Zero-point vibrational energy (Hartree): 0.154097
Internal energy at 0 K (Hartree): -422.994996
Internal energy at 298.15 K (Hartree): -422.984169
Enthalpy at 298.15 K (Hartree): -422.983225
Free energy at 298.15 K (Hartree): -423.032671
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -1842.1806813361
Atomization energy at 298.15 K (kcal/mol): -1852.2735360921
Atomization enthalpy at 298.15 K (kcal/mol): -1862.94244411
Atomization free energy at 298.15 K (kcal/mol): -1716.311161062