Molecule SMILES: COC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.67323, 1.40991, 1.38095
Dipole moment mu (Debye): 1.9715
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 989.0258
Zero-point vibrational energy (Hartree): 0.136752
Internal energy at 0 K (Hartree): -458.926707
Internal energy at 298.15 K (Hartree): -458.919575
Enthalpy at 298.15 K (Hartree): -458.918631
Free energy at 298.15 K (Hartree): -458.958433
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1662.9954863861
Atomization energy at 298.15 K (kcal/mol): -1673.6292539001
Atomization enthalpy at 298.15 K (kcal/mol): -1683.1121699081
Atomization free energy at 298.15 K (kcal/mol): -1546.5078531711