Molecule SMILES: CC(O)COC(C)=O
Rotational constants A, B, C (GHz): 4.57689, 1.17016, 1.07701
Dipole moment mu (Debye): 2.3375
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1163.7816
Zero-point vibrational energy (Hartree): 0.151276
Internal energy at 0 K (Hartree): -422.120103
Internal energy at 298.15 K (Hartree): -422.110653
Enthalpy at 298.15 K (Hartree): -422.109709
Free energy at 298.15 K (Hartree): -422.155047
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1687.858647984
Atomization energy at 298.15 K (kcal/mol): -1697.9257748711
Atomization enthalpy at 298.15 K (kcal/mol): -1708.002314393
Atomization free energy at 298.15 K (kcal/mol): -1569.146495364