Molecule SMILES: OC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.83197, 1.93523, 1.67658
Dipole moment mu (Debye): 2.529
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 812.9406
Zero-point vibrational energy (Hartree): 0.129997
Internal energy at 0 K (Hartree): -383.679111
Internal energy at 298.15 K (Hartree): -383.671955
Enthalpy at 298.15 K (Hartree): -383.671011
Free energy at 298.15 K (Hartree): -383.710469
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1548.150671733
Atomization energy at 298.15 K (kcal/mol): -1557.880826287
Atomization enthalpy at 298.15 K (kcal/mol): -1566.771373799
Atomization free energy at 298.15 K (kcal/mol): -1440.8152572831