Molecule SMILES: OCC12CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.44017, 1.1627, 0.97869
Dipole moment mu (Debye): 3.9949
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1189.9838
Zero-point vibrational energy (Hartree): 0.136024
Internal energy at 0 K (Hartree): -458.986438
Internal energy at 298.15 K (Hartree): -458.978389
Enthalpy at 298.15 K (Hartree): -458.977445
Free energy at 298.15 K (Hartree): -459.019352
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1700.4772264651
Atomization energy at 298.15 K (kcal/mol): -1710.535568226
Atomization enthalpy at 298.15 K (kcal/mol): -1720.018484234
Atomization free energy at 298.15 K (kcal/mol): -1584.7350739421