Molecule SMILES: C1C(=O)OC12COC2
Rotational constants A, B, C (GHz): 6.3103, 1.32968, 1.32021
Dipole moment mu (Debye): 2.6248
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 919.7354
Zero-point vibrational energy (Hartree): 0.106893
Internal energy at 0 K (Hartree): -419.677479
Internal energy at 298.15 K (Hartree): -419.670689
Enthalpy at 298.15 K (Hartree): -419.669745
Free energy at 298.15 K (Hartree): -419.709073
Heat capacity at 298.15 K (cal/mol K): 24.644
Atomization energy at 0 K (kcal/mol): -1410.7933441961
Atomization energy at 298.15 K (kcal/mol): -1418.9754340471
Atomization enthalpy at 298.15 K (kcal/mol): -1426.679989549
Atomization free energy at 298.15 K (kcal/mol): -1316.7209599701