Molecule SMILES: CC(CCO)CCCO
Rotational constants A, B, C (GHz): 4.67328, 0.47576, 0.44737
Dipole moment mu (Debye): 0.2053
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 2444.6519
Zero-point vibrational energy (Hartree): 0.22654
Internal energy at 0 K (Hartree): -426.621355
Internal energy at 298.15 K (Hartree): -426.609296
Enthalpy at 298.15 K (Hartree): -426.608352
Free energy at 298.15 K (Hartree): -426.659923
Heat capacity at 298.15 K (cal/mol K): 42.109
Atomization energy at 0 K (kcal/mol): -2234.1987313251
Atomization energy at 298.15 K (kcal/mol): -2248.849811457
Atomization enthalpy at 298.15 K (kcal/mol): -2263.0766955051
Atomization free energy at 298.15 K (kcal/mol): -2068.776691272