Molecule SMILES: OC1CCC(O)C2OC12
Rotational constants A, B, C (GHz): 2.78076, 1.45291, 1.16608
Dipole moment mu (Debye): 1.2564
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1088.2407
Zero-point vibrational energy (Hartree): 0.160568
Internal energy at 0 K (Hartree): -460.153556
Internal energy at 298.15 K (Hartree): -460.145448
Enthalpy at 298.15 K (Hartree): -460.144504
Free energy at 298.15 K (Hartree): -460.186042
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1805.0026556131
Atomization energy at 298.15 K (kcal/mol): -1816.801079831
Atomization enthalpy at 298.15 K (kcal/mol): -1827.469987849
Atomization free energy at 298.15 K (kcal/mol): -1675.620967466