Molecule SMILES: CCC(O)C(O)CCO
Rotational constants A, B, C (GHz): 3.5892, 0.6878, 0.60555
Dipole moment mu (Debye): 1.3644
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1882.162
Zero-point vibrational energy (Hartree): 0.202394
Internal energy at 0 K (Hartree): -462.556036
Internal energy at 298.15 K (Hartree): -462.544329
Enthalpy at 298.15 K (Hartree): -462.543384
Free energy at 298.15 K (Hartree): -462.593394
Heat capacity at 298.15 K (cal/mol K): 41.662
Atomization energy at 0 K (kcal/mol): -2056.8772381051
Atomization energy at 298.15 K (kcal/mol): -2069.971468408
Atomization enthalpy at 298.15 K (kcal/mol): -2083.011732937
Atomization free energy at 298.15 K (kcal/mol): -1903.8108502621