Molecule SMILES: OCC12CC(CC1O)O2
Rotational constants A, B, C (GHz): 2.56571, 1.65961, 1.25325
Dipole moment mu (Debye): 2.1659
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1039.7937
Zero-point vibrational energy (Hartree): 0.159985
Internal energy at 0 K (Hartree): -460.134953
Internal energy at 298.15 K (Hartree): -460.126793
Enthalpy at 298.15 K (Hartree): -460.125849
Free energy at 298.15 K (Hartree): -460.167454
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1793.3291056861
Atomization energy at 298.15 K (kcal/mol): -1805.0948994361
Atomization enthalpy at 298.15 K (kcal/mol): -1815.763807454
Atomization free energy at 298.15 K (kcal/mol): -1663.9568301741