Molecule SMILES: COCCC(C)OC=O
Rotational constants A, B, C (GHz): 2.36952, 0.7601, 0.59828
Dipole moment mu (Debye): 3.4208
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1863.4699
Zero-point vibrational energy (Hartree): 0.178988
Internal energy at 0 K (Hartree): -461.379832
Internal energy at 298.15 K (Hartree): -461.368802
Enthalpy at 298.15 K (Hartree): -461.367858
Free energy at 298.15 K (Hartree): -461.417657
Heat capacity at 298.15 K (cal/mol K): 37.284
Atomization energy at 0 K (kcal/mol): -1946.6502621831
Atomization energy at 298.15 K (kcal/mol): -1958.392210591
Atomization enthalpy at 298.15 K (kcal/mol): -1970.247110619
Atomization free energy at 298.15 K (kcal/mol): -1807.247882815