Molecule SMILES: COC1C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.28775, 1.65615, 1.27429
Dipole moment mu (Debye): 1.9
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1065.7137
Zero-point vibrational energy (Hartree): 0.159378
Internal energy at 0 K (Hartree): -460.121393
Internal energy at 298.15 K (Hartree): -460.11283
Enthalpy at 298.15 K (Hartree): -460.111886
Free energy at 298.15 K (Hartree): -460.154775
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1784.8200836461
Atomization energy at 298.15 K (kcal/mol): -1796.332991269
Atomization enthalpy at 298.15 K (kcal/mol): -1807.0018992871
Atomization free energy at 298.15 K (kcal/mol): -1656.000643563