Molecule SMILES: C1CC(=O)C(=O)OC1
Rotational constants A, B, C (GHz): 3.01716, 2.29237, 1.36784
Dipole moment mu (Debye): 5.775
Isotropic polarizability alpha (Bohr^3): 58.28
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 851.9065
Zero-point vibrational energy (Hartree): 0.1077
Internal energy at 0 K (Hartree): -419.724495
Internal energy at 298.15 K (Hartree): -419.717525
Enthalpy at 298.15 K (Hartree): -419.716581
Free energy at 298.15 K (Hartree): -419.75647
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1440.2963073401
Atomization energy at 298.15 K (kcal/mol): -1448.365445571
Atomization enthalpy at 298.15 K (kcal/mol): -1456.070001073
Atomization free energy at 298.15 K (kcal/mol): -1346.463004043