Molecule SMILES: CC(=O)C1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.33849, 1.35725, 1.15662
Dipole moment mu (Debye): 6.2266
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1065.8111
Zero-point vibrational energy (Hartree): 0.110462
Internal energy at 0 K (Hartree): -457.771991
Internal energy at 298.15 K (Hartree): -457.763905
Enthalpy at 298.15 K (Hartree): -457.762961
Free energy at 298.15 K (Hartree): -457.805282
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1566.2524238561
Atomization energy at 298.15 K (kcal/mol): -1574.510442296
Atomization enthalpy at 298.15 K (kcal/mol): -1582.807366294
Atomization free energy at 298.15 K (kcal/mol): -1464.117803998