Molecule SMILES: OC1CC(=O)C11COC1
Rotational constants A, B, C (GHz): 2.08249, 1.75321, 1.13153
Dipole moment mu (Debye): 4.0343
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1082.4078
Zero-point vibrational energy (Hartree): 0.134291
Internal energy at 0 K (Hartree): -458.935187
Internal energy at 298.15 K (Hartree): -458.926617
Enthalpy at 298.15 K (Hartree): -458.925672
Free energy at 298.15 K (Hartree): -458.969102
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1668.3167627061
Atomization energy at 298.15 K (kcal/mol): -1678.0481722781
Atomization enthalpy at 298.15 K (kcal/mol): -1687.5304607771
Atomization free energy at 298.15 K (kcal/mol): -1553.2027466921