Molecule SMILES: OCC12CC(O)C1O2
Rotational constants A, B, C (GHz): 5.24926, 1.3079, 1.23948
Dipole moment mu (Debye): 1.3048
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 989.4902
Zero-point vibrational energy (Hartree): 0.129592
Internal energy at 0 K (Hartree): -420.827877
Internal energy at 298.15 K (Hartree): -420.820145
Enthalpy at 298.15 K (Hartree): -420.819201
Free energy at 298.15 K (Hartree): -420.860177
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1504.8268228641
Atomization energy at 298.15 K (kcal/mol): -1514.194904725
Atomization enthalpy at 298.15 K (kcal/mol): -1523.085452237
Atomization free energy at 298.15 K (kcal/mol): -1397.8264982201