Molecule SMILES: OC1C2C3CC2OC1O3
Rotational constants A, B, C (GHz): 3.14325, 1.8078, 1.70328
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 860.3477
Zero-point vibrational energy (Hartree): 0.139011
Internal energy at 0 K (Hartree): -458.951894
Internal energy at 298.15 K (Hartree): -458.945664
Enthalpy at 298.15 K (Hartree): -458.94472
Free energy at 298.15 K (Hartree): -458.982144
Heat capacity at 298.15 K (cal/mol K): 26.541
Atomization energy at 0 K (kcal/mol): -1678.8005555691
Atomization energy at 298.15 K (kcal/mol): -1690.0003362011
Atomization enthalpy at 298.15 K (kcal/mol): -1699.4832522091
Atomization free energy at 298.15 K (kcal/mol): -1561.38671907