Molecule SMILES: CCOC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.25954, 1.0944, 0.81214
Dipole moment mu (Debye): 3.2665
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1473.5212
Zero-point vibrational energy (Hartree): 0.153745
Internal energy at 0 K (Hartree): -422.997779
Internal energy at 298.15 K (Hartree): -422.986788
Enthalpy at 298.15 K (Hartree): -422.985844
Free energy at 298.15 K (Hartree): -423.035403
Heat capacity at 298.15 K (cal/mol K): 37.651
Atomization energy at 0 K (kcal/mol): -1843.9270388831
Atomization energy at 298.15 K (kcal/mol): -1853.9169821631
Atomization enthalpy at 298.15 K (kcal/mol): -1864.585890181
Atomization free energy at 298.15 K (kcal/mol): -1718.0255156501