Molecule SMILES: OC12CCC3OC1C2O3
Rotational constants A, B, C (GHz): 2.88768, 1.84307, 1.56303
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 895.1751
Zero-point vibrational energy (Hartree): 0.137813
Internal energy at 0 K (Hartree): -458.948244
Internal energy at 298.15 K (Hartree): -458.941394
Enthalpy at 298.15 K (Hartree): -458.940449
Free energy at 298.15 K (Hartree): -458.979177
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1676.5101477191
Atomization energy at 298.15 K (kcal/mol): -1687.3208727711
Atomization enthalpy at 298.15 K (kcal/mol): -1696.8031612701
Atomization free energy at 298.15 K (kcal/mol): -1559.524899867