Molecule SMILES: CC(O)COCC(C)=O
Rotational constants A, B, C (GHz): 3.31312, 0.9091, 0.79039
Dipole moment mu (Debye): 4.6389
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1527.3262
Zero-point vibrational energy (Hartree): 0.178636
Internal energy at 0 K (Hartree): -461.37479
Internal energy at 298.15 K (Hartree): -461.363972
Enthalpy at 298.15 K (Hartree): -461.363028
Free energy at 298.15 K (Hartree): -461.411878
Heat capacity at 298.15 K (cal/mol K): 38.127
Atomization energy at 0 K (kcal/mol): -1943.4863618051
Atomization energy at 298.15 K (kcal/mol): -1955.361342121
Atomization enthalpy at 298.15 K (kcal/mol): -1967.216242149
Atomization free energy at 298.15 K (kcal/mol): -1803.621508304