Molecule SMILES: OC12CC3(O)CC1(O)C23
Rotational constants A, B, C (GHz): 2.93213, 1.57409, 1.22188
Dipole moment mu (Debye): 2.0769
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1015.315
Zero-point vibrational energy (Hartree): 0.13401
Internal energy at 0 K (Hartree): -458.897334
Internal energy at 298.15 K (Hartree): -458.889113
Enthalpy at 298.15 K (Hartree): -458.888168
Free energy at 298.15 K (Hartree): -458.929227
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1644.5636645291
Atomization energy at 298.15 K (kcal/mol): -1654.5140747421
Atomization enthalpy at 298.15 K (kcal/mol): -1663.9963632411
Atomization free energy at 298.15 K (kcal/mol): -1528.180825317