Molecule SMILES: CC1C2OCC3(CO3)C12
Rotational constants A, B, C (GHz): 2.61377, 1.63681, 1.35373
Dipole moment mu (Debye): 2.0502
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1027.1243
Zero-point vibrational energy (Hartree): 0.159045
Internal energy at 0 K (Hartree): -422.98789
Internal energy at 298.15 K (Hartree): -422.979734
Enthalpy at 298.15 K (Hartree): -422.97879
Free energy at 298.15 K (Hartree): -423.020706
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1837.7216023821
Atomization energy at 298.15 K (kcal/mol): -1849.490533677
Atomization enthalpy at 298.15 K (kcal/mol): -1860.159441695
Atomization free energy at 298.15 K (kcal/mol): -1708.803015877