Molecule SMILES: OCCCCCC1CO1
Rotational constants A, B, C (GHz): 7.51645, 0.41884, 0.41022
Dipole moment mu (Debye): 2.7643
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 2621.5551
Zero-point vibrational energy (Hartree): 0.203842
Internal energy at 0 K (Hartree): -425.402266
Internal energy at 298.15 K (Hartree): -425.391369
Enthalpy at 298.15 K (Hartree): -425.390425
Free energy at 298.15 K (Hartree): -425.44011
Heat capacity at 298.15 K (cal/mol K): 37.848
Atomization energy at 0 K (kcal/mol): -2097.0610319381
Atomization energy at 298.15 K (kcal/mol): -2110.6641720401
Atomization enthalpy at 298.15 K (kcal/mol): -2123.705064078
Atomization free energy at 298.15 K (kcal/mol): -1944.5556371411