Molecule SMILES: CCOCC#CC=O
Rotational constants A, B, C (GHz): 11.2262, 0.5859, 0.56272
Dipole moment mu (Debye): 3.9672
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1898.4616
Zero-point vibrational energy (Hartree): 0.126977
Internal energy at 0 K (Hartree): -383.705202
Internal energy at 298.15 K (Hartree): -383.695644
Enthalpy at 298.15 K (Hartree): -383.6947
Free energy at 298.15 K (Hartree): -383.741101
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1564.523009052
Atomization energy at 298.15 K (kcal/mol): -1572.745886988
Atomization enthalpy at 298.15 K (kcal/mol): -1581.6364345
Atomization free energy at 298.15 K (kcal/mol): -1460.037112971