Molecule SMILES: CC(CO)CCCO
Rotational constants A, B, C (GHz): 5.83791, 0.68028, 0.6383
Dipole moment mu (Debye): 2.6318
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1754.1957
Zero-point vibrational energy (Hartree): 0.197979
Internal energy at 0 K (Hartree): -387.33526
Internal energy at 298.15 K (Hartree): -387.324546
Enthalpy at 298.15 K (Hartree): -387.323601
Free energy at 298.15 K (Hartree): -387.371631
Heat capacity at 298.15 K (cal/mol K): 37.297
Atomization energy at 0 K (kcal/mol): -1958.8622148321
Atomization energy at 298.15 K (kcal/mol): -1971.691008828
Atomization enthalpy at 298.15 K (kcal/mol): -1984.138904861
Atomization free energy at 298.15 K (kcal/mol): -1814.559617683