Molecule SMILES: CC12OCC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.217, 1.54391, 1.34768
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1015.1166
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -422.999171
Internal energy at 298.15 K (Hartree): -422.991345
Enthalpy at 298.15 K (Hartree): -422.990401
Free energy at 298.15 K (Hartree): -423.030753
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1844.800531411
Atomization energy at 298.15 K (kcal/mol): -1856.776540676
Atomization enthalpy at 298.15 K (kcal/mol): -1867.445448694
Atomization free energy at 298.15 K (kcal/mol): -1715.1075988001