Molecule SMILES: CCOCC#CCC=O
Rotational constants A, B, C (GHz): 6.66585, 0.42389, 0.41869
Dipole moment mu (Debye): 2.7841
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 2587.6162
Zero-point vibrational energy (Hartree): 0.154874
Internal energy at 0 K (Hartree): -422.995916
Internal energy at 298.15 K (Hartree): -422.984927
Enthalpy at 298.15 K (Hartree): -422.983983
Free energy at 298.15 K (Hartree): -423.035091
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -1842.7579896161
Atomization energy at 298.15 K (kcal/mol): -1852.7491879141
Atomization enthalpy at 298.15 K (kcal/mol): -1863.418095932
Atomization free energy at 298.15 K (kcal/mol): -1717.8297328421