Molecule SMILES: COC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.09196, 1.65743, 1.54719
Dipole moment mu (Debye): 4.6717
Isotropic polarizability alpha (Bohr^3): 57.98
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 855.2092
Zero-point vibrational energy (Hartree): 0.106059
Internal energy at 0 K (Hartree): -419.650916
Internal energy at 298.15 K (Hartree): -419.643767
Enthalpy at 298.15 K (Hartree): -419.642822
Free energy at 298.15 K (Hartree): -419.682806
Heat capacity at 298.15 K (cal/mol K): 25.625
Atomization energy at 0 K (kcal/mol): -1394.1248226291
Atomization energy at 298.15 K (kcal/mol): -1402.0816367491
Atomization enthalpy at 298.15 K (kcal/mol): -1409.7855647421
Atomization free energy at 298.15 K (kcal/mol): -1300.2381810671