Molecule SMILES: COC(C)(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.05977, 1.48356, 1.09315
Dipole moment mu (Debye): 3.4687
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1190.6868
Zero-point vibrational energy (Hartree): 0.153308
Internal energy at 0 K (Hartree): -460.177468
Internal energy at 298.15 K (Hartree): -460.16643
Enthalpy at 298.15 K (Hartree): -460.165486
Free energy at 298.15 K (Hartree): -460.214347
Heat capacity at 298.15 K (cal/mol K): 37.774
Atomization energy at 0 K (kcal/mol): -1820.0076508211
Atomization energy at 298.15 K (kcal/mol): -1829.9674736691
Atomization enthalpy at 298.15 K (kcal/mol): -1840.636381687
Atomization free energy at 298.15 K (kcal/mol): -1693.382609711