Molecule SMILES: CC12OC3(C)CC1C2O3
Rotational constants A, B, C (GHz): 3.21018, 1.61505, 1.48105
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 986.1547
Zero-point vibrational energy (Hartree): 0.159464
Internal energy at 0 K (Hartree): -423.035847
Internal energy at 298.15 K (Hartree): -423.028204
Enthalpy at 298.15 K (Hartree): -423.02726
Free energy at 298.15 K (Hartree): -423.067378
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1867.8150514951
Atomization energy at 298.15 K (kcal/mol): -1879.9058949071
Atomization enthalpy at 298.15 K (kcal/mol): -1890.574802925
Atomization free energy at 298.15 K (kcal/mol): -1738.090115925