Molecule SMILES: OC1C2CC(=O)COC12
Rotational constants A, B, C (GHz): 3.22555, 1.34452, 1.17352
Dipole moment mu (Debye): 2.1175
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1063.7061
Zero-point vibrational energy (Hartree): 0.136386
Internal energy at 0 K (Hartree): -458.957651
Internal energy at 298.15 K (Hartree): -458.950022
Enthalpy at 298.15 K (Hartree): -458.949078
Free energy at 298.15 K (Hartree): -458.989928
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1682.4131248821
Atomization energy at 298.15 K (kcal/mol): -1692.735020423
Atomization enthalpy at 298.15 K (kcal/mol): -1702.217936431
Atomization free energy at 298.15 K (kcal/mol): -1566.271249126