Molecule SMILES: CC1OC2CC1OC2=O
Rotational constants A, B, C (GHz): 2.65633, 1.7041, 1.52968
Dipole moment mu (Debye): 4.2578
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 945.5791
Zero-point vibrational energy (Hartree): 0.137665
Internal energy at 0 K (Hartree): -459.00544
Internal energy at 298.15 K (Hartree): -458.998333
Enthalpy at 298.15 K (Hartree): -458.997389
Free energy at 298.15 K (Hartree): -459.036856
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1712.4011524831
Atomization energy at 298.15 K (kcal/mol): -1723.050607722
Atomization enthalpy at 298.15 K (kcal/mol): -1732.53352373
Atomization free energy at 298.15 K (kcal/mol): -1595.718991478