Molecule SMILES: OCC12CC1CC(=O)O2
Rotational constants A, B, C (GHz): 2.99592, 1.31077, 1.03878
Dipole moment mu (Debye): 3.3399
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1146.987
Zero-point vibrational energy (Hartree): 0.136037
Internal energy at 0 K (Hartree): -458.990432
Internal energy at 298.15 K (Hartree): -458.982398
Enthalpy at 298.15 K (Hartree): -458.981453
Free energy at 298.15 K (Hartree): -459.023376
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1702.9834974111
Atomization energy at 298.15 K (kcal/mol): -1713.051251807
Atomization enthalpy at 298.15 K (kcal/mol): -1722.533540306
Atomization free energy at 298.15 K (kcal/mol): -1587.2601701581