Molecule SMILES: OC1CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.7775, 2.24351, 1.40945
Dipole moment mu (Debye): 3.6506
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 852.1638
Zero-point vibrational energy (Hartree): 0.10503
Internal energy at 0 K (Hartree): -419.647371
Internal energy at 298.15 K (Hartree): -419.639892
Enthalpy at 298.15 K (Hartree): -419.638948
Free energy at 298.15 K (Hartree): -419.679223
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1391.9003032241
Atomization energy at 298.15 K (kcal/mol): -1399.650039374
Atomization enthalpy at 298.15 K (kcal/mol): -1407.354594876
Atomization free energy at 298.15 K (kcal/mol): -1297.98981632