Molecule SMILES: CC1(CO)OCOC1=O
Rotational constants A, B, C (GHz): 1.86238, 1.71366, 1.63667
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 993.782
Zero-point vibrational energy (Hartree): 0.134807
Internal energy at 0 K (Hartree): -496.136392
Internal energy at 298.15 K (Hartree): -496.12747
Enthalpy at 298.15 K (Hartree): -496.126525
Free energy at 298.15 K (Hartree): -496.17002
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1657.8988582881
Atomization energy at 298.15 K (kcal/mol): -1667.4087571831
Atomization enthalpy at 298.15 K (kcal/mol): -1676.8910456821
Atomization free energy at 298.15 K (kcal/mol): -1542.3487235191