Molecule SMILES: CC(OC=O)C(C)=O
Rotational constants A, B, C (GHz): 3.58458, 1.28429, 1.00035
Dipole moment mu (Debye): 1.5583
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1130.2382
Zero-point vibrational energy (Hartree): 0.126477
Internal energy at 0 K (Hartree): -420.921548
Internal energy at 298.15 K (Hartree): -420.912306
Enthalpy at 298.15 K (Hartree): -420.911362
Free energy at 298.15 K (Hartree): -420.956836
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1563.606218403
Atomization energy at 298.15 K (kcal/mol): -1572.0267616741
Atomization enthalpy at 298.15 K (kcal/mol): -1580.917309186
Atomization free energy at 298.15 K (kcal/mol): -1458.480890651