Molecule SMILES: OCCCC(O)CCO
Rotational constants A, B, C (GHz): 5.64442, 0.47426, 0.45204
Dipole moment mu (Debye): 1.361
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 2390.2621
Zero-point vibrational energy (Hartree): 0.202867
Internal energy at 0 K (Hartree): -462.550125
Internal energy at 298.15 K (Hartree): -462.538341
Enthalpy at 298.15 K (Hartree): -462.537396
Free energy at 298.15 K (Hartree): -462.588356
Heat capacity at 298.15 K (cal/mol K): 40.914
Atomization energy at 0 K (kcal/mol): -2053.1680324061
Atomization energy at 298.15 K (kcal/mol): -2066.2139445161
Atomization enthalpy at 298.15 K (kcal/mol): -2079.2542090451
Atomization free energy at 298.15 K (kcal/mol): -1900.64945992