Molecule SMILES: OCC12CC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.8481, 1.24895, 1.06122
Dipole moment mu (Debye): 1.9016
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1154.4213
Zero-point vibrational energy (Hartree): 0.134269
Internal energy at 0 K (Hartree): -458.93818
Internal energy at 298.15 K (Hartree): -458.929175
Enthalpy at 298.15 K (Hartree): -458.928231
Free energy at 298.15 K (Hartree): -458.972265
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1670.1948971431
Atomization energy at 298.15 K (kcal/mol): -1679.6533403
Atomization enthalpy at 298.15 K (kcal/mol): -1689.136256308
Atomization free energy at 298.15 K (kcal/mol): -1555.1875576591