Molecule SMILES: CCC12OC1C1COC21
Rotational constants A, B, C (GHz): 3.32992, 1.36315, 1.18669
Dipole moment mu (Debye): 2.6549
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1113.7347
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -422.957943
Internal energy at 298.15 K (Hartree): -422.949916
Enthalpy at 298.15 K (Hartree): -422.948972
Free energy at 298.15 K (Hartree): -422.990708
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1818.9295903591
Atomization energy at 298.15 K (kcal/mol): -1830.779470315
Atomization enthalpy at 298.15 K (kcal/mol): -1841.448378333
Atomization free energy at 298.15 K (kcal/mol): -1689.979000895