Molecule SMILES: COCCC(O)C(C)=O
Rotational constants A, B, C (GHz): 3.66426, 0.67903, 0.60138
Dipole moment mu (Debye): 2.311
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1870.123
Zero-point vibrational energy (Hartree): 0.178599
Internal energy at 0 K (Hartree): -461.372887
Internal energy at 298.15 K (Hartree): -461.361797
Enthalpy at 298.15 K (Hartree): -461.360853
Free energy at 298.15 K (Hartree): -461.410372
Heat capacity at 298.15 K (cal/mol K): 38.129
Atomization energy at 0 K (kcal/mol): -1942.2922121781
Atomization energy at 298.15 K (kcal/mol): -1953.9965100461
Atomization enthalpy at 298.15 K (kcal/mol): -1965.8514100741
Atomization free energy at 298.15 K (kcal/mol): -1802.67647975