Molecule SMILES: CC(=O)C1OC1C(C)=O
Rotational constants A, B, C (GHz): 2.46285, 1.18147, 1.14259
Dipole moment mu (Debye): 2.6932
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1196.7889
Zero-point vibrational energy (Hartree): 0.131331
Internal energy at 0 K (Hartree): -458.975865
Internal energy at 298.15 K (Hartree): -458.966084
Enthalpy at 298.15 K (Hartree): -458.96514
Free energy at 298.15 K (Hartree): -459.011626
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1693.8425738081
Atomization energy at 298.15 K (kcal/mol): -1702.814069981
Atomization enthalpy at 298.15 K (kcal/mol): -1712.296985989
Atomization free energy at 298.15 K (kcal/mol): -1579.886939408