Molecule SMILES: CC1OCOC(=O)C1C
Rotational constants A, B, C (GHz): 2.39987, 1.58311, 1.11259
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1128.2888
Zero-point vibrational energy (Hartree): 0.159381
Internal energy at 0 K (Hartree): -460.20751
Internal energy at 298.15 K (Hartree): -460.19876
Enthalpy at 298.15 K (Hartree): -460.197816
Free energy at 298.15 K (Hartree): -460.24095
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1838.8592761991
Atomization energy at 298.15 K (kcal/mol): -1850.254839639
Atomization enthalpy at 298.15 K (kcal/mol): -1860.923747657
Atomization free energy at 298.15 K (kcal/mol): -1710.076231638