Molecule SMILES: OC1C2CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 2.66401, 1.77982, 1.43014
Dipole moment mu (Debye): 1.7508
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 943.7693
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -458.910618
Internal energy at 298.15 K (Hartree): -458.903361
Enthalpy at 298.15 K (Hartree): -458.902417
Free energy at 298.15 K (Hartree): -458.942046
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1652.8994940851
Atomization energy at 298.15 K (kcal/mol): -1663.454822974
Atomization enthalpy at 298.15 K (kcal/mol): -1672.937738982
Atomization free energy at 298.15 K (kcal/mol): -1536.2248631881