Molecule SMILES: CC1CC2OCC2C1=O
Rotational constants A, B, C (GHz): 2.28613, 1.75203, 1.37895
Dipole moment mu (Debye): 1.8239
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1021.4626
Zero-point vibrational energy (Hartree): 0.160252
Internal energy at 0 K (Hartree): -423.041583
Internal energy at 298.15 K (Hartree): -423.033587
Enthalpy at 298.15 K (Hartree): -423.032642
Free energy at 298.15 K (Hartree): -423.074285
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1871.4144431191
Atomization energy at 298.15 K (kcal/mol): -1883.283775854
Atomization enthalpy at 298.15 K (kcal/mol): -1893.9520563631
Atomization free energy at 298.15 K (kcal/mol): -1742.424320588