Molecule SMILES: OCC1C2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.66283, 1.37036, 1.16747
Dipole moment mu (Debye): 3.7723
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1093.7456
Zero-point vibrational energy (Hartree): 0.136727
Internal energy at 0 K (Hartree): -458.983204
Internal energy at 298.15 K (Hartree): -458.975244
Enthalpy at 298.15 K (Hartree): -458.9743
Free energy at 298.15 K (Hartree): -459.016604
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1698.4478623591
Atomization energy at 298.15 K (kcal/mol): -1708.562052421
Atomization enthalpy at 298.15 K (kcal/mol): -1718.0449684291
Atomization free energy at 298.15 K (kcal/mol): -1583.01067921