Molecule SMILES: OCC12CC1(O)C(=O)O2
Rotational constants A, B, C (GHz): 2.74711, 1.31361, 1.0568
Dipole moment mu (Debye): 2.8778
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1122.821
Zero-point vibrational energy (Hartree): 0.110555
Internal energy at 0 K (Hartree): -494.879781
Internal energy at 298.15 K (Hartree): -494.871227
Enthalpy at 298.15 K (Hartree): -494.870283
Free energy at 298.15 K (Hartree): -494.913309
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1497.2157662031
Atomization energy at 298.15 K (kcal/mol): -1505.179482922
Atomization enthalpy at 298.15 K (kcal/mol): -1513.47640692
Atomization free energy at 298.15 K (kcal/mol): -1394.9738423061