Molecule SMILES: O=CC1CCC2COC12
Rotational constants A, B, C (GHz): 3.09597, 1.30504, 1.05753
Dipole moment mu (Debye): 3.9474
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1155.7686
Zero-point vibrational energy (Hartree): 0.160542
Internal energy at 0 K (Hartree): -423.031767
Internal energy at 298.15 K (Hartree): -423.023853
Enthalpy at 298.15 K (Hartree): -423.022909
Free energy at 298.15 K (Hartree): -423.064863
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1865.2548147751
Atomization energy at 298.15 K (kcal/mol): -1877.1756032481
Atomization enthalpy at 298.15 K (kcal/mol): -1887.844511266
Atomization free energy at 298.15 K (kcal/mol): -1736.51193079