Molecule SMILES: CC1C2OCC2OC1=O
Rotational constants A, B, C (GHz): 2.61321, 1.75901, 1.24683
Dipole moment mu (Debye): 3.6038
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1009.3751
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -458.99285
Internal energy at 298.15 K (Hartree): -458.985229
Enthalpy at 298.15 K (Hartree): -458.984285
Free energy at 298.15 K (Hartree): -459.025247
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1704.5008141731
Atomization energy at 298.15 K (kcal/mol): -1714.8277297861
Atomization enthalpy at 298.15 K (kcal/mol): -1724.3106457941
Atomization free energy at 298.15 K (kcal/mol): -1588.434239497