Molecule SMILES: CC(O)C1OC2C(O)C12
Rotational constants A, B, C (GHz): 2.76071, 1.20267, 1.1709
Dipole moment mu (Debye): 2.236
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1169.4108
Zero-point vibrational energy (Hartree): 0.157619
Internal energy at 0 K (Hartree): -460.105973
Internal energy at 298.15 K (Hartree): -460.097004
Enthalpy at 298.15 K (Hartree): -460.09606
Free energy at 298.15 K (Hartree): -460.139536
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1775.1438948661
Atomization energy at 298.15 K (kcal/mol): -1786.4020338351
Atomization enthalpy at 298.15 K (kcal/mol): -1797.0709418531
Atomization free energy at 298.15 K (kcal/mol): -1646.4380339121