Molecule SMILES: O=CC12COCC1O2
Rotational constants A, B, C (GHz): 4.24657, 1.7442, 1.45677
Dipole moment mu (Debye): 2.328
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 841.5574
Zero-point vibrational energy (Hartree): 0.106713
Internal energy at 0 K (Hartree): -419.662628
Internal energy at 298.15 K (Hartree): -419.655849
Enthalpy at 298.15 K (Hartree): -419.654904
Free energy at 298.15 K (Hartree): -419.693777
Heat capacity at 298.15 K (cal/mol K): 24.723
Atomization energy at 0 K (kcal/mol): -1401.474208037
Atomization energy at 298.15 K (kcal/mol): -1409.663200487
Atomization enthalpy at 298.15 K (kcal/mol): -1417.36712848
Atomization free energy at 298.15 K (kcal/mol): -1307.122582306