Molecule SMILES: OCCC12CC(O)C1O2
Rotational constants A, B, C (GHz): 4.99574, 0.78177, 0.75529
Dipole moment mu (Debye): 1.6513
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1519.8656
Zero-point vibrational energy (Hartree): 0.157801
Internal energy at 0 K (Hartree): -460.116549
Internal energy at 298.15 K (Hartree): -460.10739
Enthalpy at 298.15 K (Hartree): -460.106446
Free energy at 298.15 K (Hartree): -460.151052
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1781.7804300501
Atomization energy at 298.15 K (kcal/mol): -1792.919342309
Atomization enthalpy at 298.15 K (kcal/mol): -1803.588250327
Atomization free energy at 298.15 K (kcal/mol): -1653.664427556