Molecule SMILES: OC1C2OC11CC(=O)C21
Rotational constants A, B, C (GHz): 3.35277, 1.37463, 1.29529
Dipole moment mu (Debye): 1.394
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 990.4888
Zero-point vibrational energy (Hartree): 0.110622
Internal energy at 0 K (Hartree): -457.622606
Internal energy at 298.15 K (Hartree): -457.615464
Enthalpy at 298.15 K (Hartree): -457.61452
Free energy at 298.15 K (Hartree): -457.65406
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1472.5119918911
Atomization energy at 298.15 K (kcal/mol): -1481.362378827
Atomization enthalpy at 298.15 K (kcal/mol): -1489.6593028251
Atomization free energy at 298.15 K (kcal/mol): -1369.224638