Molecule SMILES: CCOCC(C)CCO
Rotational constants A, B, C (GHz): 5.022, 0.51331, 0.48493
Dipole moment mu (Debye): 0.4776
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 2332.3864
Zero-point vibrational energy (Hartree): 0.225977
Internal energy at 0 K (Hartree): -426.621785
Internal energy at 298.15 K (Hartree): -426.609785
Enthalpy at 298.15 K (Hartree): -426.608841
Free energy at 298.15 K (Hartree): -426.6602
Heat capacity at 298.15 K (cal/mol K): 41.719
Atomization energy at 0 K (kcal/mol): -2234.4685601951
Atomization energy at 298.15 K (kcal/mol): -2249.156663358
Atomization enthalpy at 298.15 K (kcal/mol): -2263.383547406
Atomization free energy at 298.15 K (kcal/mol): -2068.950511265