Molecule SMILES: CC1OCC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.31951, 1.96156, 1.27006
Dipole moment mu (Debye): 4.1419
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 996.7383
Zero-point vibrational energy (Hartree): 0.136997
Internal energy at 0 K (Hartree): -459.000452
Internal energy at 298.15 K (Hartree): -458.992952
Enthalpy at 298.15 K (Hartree): -458.992008
Free energy at 298.15 K (Hartree): -459.032507
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1709.2711375911
Atomization energy at 298.15 K (kcal/mol): -1719.6739817931
Atomization enthalpy at 298.15 K (kcal/mol): -1729.1568978011
Atomization free energy at 298.15 K (kcal/mol): -1592.9899548371