Molecule SMILES: COCC(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.23228, 0.98685, 0.75552
Dipole moment mu (Debye): 2.6254
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1567.4551
Zero-point vibrational energy (Hartree): 0.178866
Internal energy at 0 K (Hartree): -461.365532
Internal energy at 298.15 K (Hartree): -461.354351
Enthalpy at 298.15 K (Hartree): -461.353407
Free energy at 298.15 K (Hartree): -461.40276
Heat capacity at 298.15 K (cal/mol K): 38.529
Atomization energy at 0 K (kcal/mol): -1937.6768834831
Atomization energy at 298.15 K (kcal/mol): -1949.324078032
Atomization enthalpy at 298.15 K (kcal/mol): -1961.17897806
Atomization free energy at 298.15 K (kcal/mol): -1797.899881242