Molecule SMILES: OC1C2C3OC1C23
Rotational constants A, B, C (GHz): 5.24295, 3.08593, 2.7267
Dipole moment mu (Debye): 2.1546
Isotropic polarizability alpha (Bohr^3): 51.66
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 541.0817
Zero-point vibrational energy (Hartree): 0.102942
Internal energy at 0 K (Hartree): -344.379764
Internal energy at 298.15 K (Hartree): -344.37466
Enthalpy at 298.15 K (Hartree): -344.373716
Free energy at 298.15 K (Hartree): -344.408351
Heat capacity at 298.15 K (cal/mol K): 20.656
Atomization energy at 0 K (kcal/mol): -1264.4984059721
Atomization energy at 298.15 K (kcal/mol): -1272.8499232531
Atomization enthalpy at 298.15 K (kcal/mol): -1279.962110259
Atomization free energy at 298.15 K (kcal/mol): -1177.92224426