Molecule SMILES: CC1OCC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.4614, 1.16895, 1.02495
Dipole moment mu (Debye): 2.7856
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1175.8078
Zero-point vibrational energy (Hartree): 0.13483
Internal energy at 0 K (Hartree): -458.974618
Internal energy at 298.15 K (Hartree): -458.966443
Enthalpy at 298.15 K (Hartree): -458.965499
Free energy at 298.15 K (Hartree): -459.007824
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1693.0600700851
Atomization energy at 298.15 K (kcal/mol): -1703.0393457121
Atomization enthalpy at 298.15 K (kcal/mol): -1712.52226172
Atomization free energy at 298.15 K (kcal/mol): -1577.5011501901