Molecule SMILES: CC1OC2C1OC2=O
Rotational constants A, B, C (GHz): 4.03126, 1.82065, 1.68107
Dipole moment mu (Debye): 3.9967
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 803.4957
Zero-point vibrational energy (Hartree): 0.107036
Internal energy at 0 K (Hartree): -419.672657
Internal energy at 298.15 K (Hartree): -419.665964
Enthalpy at 298.15 K (Hartree): -419.66502
Free energy at 298.15 K (Hartree): -419.70365
Heat capacity at 298.15 K (cal/mol K): 24.781
Atomization energy at 0 K (kcal/mol): -1407.7674957981
Atomization energy at 298.15 K (kcal/mol): -1416.010454022
Atomization enthalpy at 298.15 K (kcal/mol): -1423.715009524
Atomization free energy at 298.15 K (kcal/mol): -1313.317978663