Molecule SMILES: CC12CC3(C)OC1C2O3
Rotational constants A, B, C (GHz): 3.52174, 1.50398, 1.43103
Dipole moment mu (Debye): 1.6518
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1005.8241
Zero-point vibrational energy (Hartree): 0.15949
Internal energy at 0 K (Hartree): -423.031449
Internal energy at 298.15 K (Hartree): -423.023794
Enthalpy at 298.15 K (Hartree): -423.02285
Free energy at 298.15 K (Hartree): -423.062996
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1865.0552669131
Atomization energy at 298.15 K (kcal/mol): -1877.1385802171
Atomization enthalpy at 298.15 K (kcal/mol): -1887.807488235
Atomization free energy at 298.15 K (kcal/mol): -1735.3403714871