Molecule SMILES: CC(O)C(CO)CCO
Rotational constants A, B, C (GHz): 1.73942, 1.04717, 0.76631
Dipole moment mu (Debye): 1.3549
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1585.8094
Zero-point vibrational energy (Hartree): 0.202803
Internal energy at 0 K (Hartree): -462.548067
Internal energy at 298.15 K (Hartree): -462.536315
Enthalpy at 298.15 K (Hartree): -462.53537
Free energy at 298.15 K (Hartree): -462.585705
Heat capacity at 298.15 K (cal/mol K): 41.536
Atomization energy at 0 K (kcal/mol): -2051.8766188841
Atomization energy at 298.15 K (kcal/mol): -2064.9426112821
Atomization enthalpy at 298.15 K (kcal/mol): -2077.9828758111
Atomization free energy at 298.15 K (kcal/mol): -1898.985933561