Molecule SMILES: O=CC12OC3CC1C2O3
Rotational constants A, B, C (GHz): 3.75965, 1.44495, 1.39636
Dipole moment mu (Debye): 4.0937
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 941.1116
Zero-point vibrational energy (Hartree): 0.113631
Internal energy at 0 K (Hartree): -457.755885
Internal energy at 298.15 K (Hartree): -457.749411
Enthalpy at 298.15 K (Hartree): -457.748467
Free energy at 298.15 K (Hartree): -457.786949
Heat capacity at 298.15 K (cal/mol K): 25.544
Atomization energy at 0 K (kcal/mol): -1556.1457639021
Atomization energy at 298.15 K (kcal/mol): -1565.41532685
Atomization enthalpy at 298.15 K (kcal/mol): -1573.712250848
Atomization free energy at 298.15 K (kcal/mol): -1452.613681501