Molecule SMILES: CC12OC3CCC1C2O3
Rotational constants A, B, C (GHz): 2.83476, 1.76482, 1.60806
Dipole moment mu (Debye): 1.4642
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 945.7608
Zero-point vibrational energy (Hartree): 0.161513
Internal energy at 0 K (Hartree): -423.030873
Internal energy at 298.15 K (Hartree): -423.023625
Enthalpy at 298.15 K (Hartree): -423.022681
Free energy at 298.15 K (Hartree): -423.06228
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1864.6938217291
Atomization energy at 298.15 K (kcal/mol): -1877.0325311961
Atomization enthalpy at 298.15 K (kcal/mol): -1887.701439214
Atomization free energy at 298.15 K (kcal/mol): -1734.8910750431