Molecule SMILES: OC12C3CCC1OCC23
Rotational constants A, B, C (GHz): 2.19588, 1.96087, 1.68089
Dipole moment mu (Debye): 0.9086
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 937.2741
Zero-point vibrational energy (Hartree): 0.161771
Internal energy at 0 K (Hartree): -423.023507
Internal energy at 298.15 K (Hartree): -423.016254
Enthalpy at 298.15 K (Hartree): -423.01531
Free energy at 298.15 K (Hartree): -423.054892
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1860.0715904351
Atomization energy at 298.15 K (kcal/mol): -1872.407162357
Atomization enthalpy at 298.15 K (kcal/mol): -1883.076070375
Atomization free energy at 298.15 K (kcal/mol): -1730.2550385511