Molecule SMILES: CC(O)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.86708, 1.33434, 1.1527
Dipole moment mu (Debye): 2.75
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1177.4152
Zero-point vibrational energy (Hartree): 0.197382
Internal energy at 0 K (Hartree): -387.345366
Internal energy at 298.15 K (Hartree): -387.334973
Enthalpy at 298.15 K (Hartree): -387.334029
Free energy at 298.15 K (Hartree): -387.380038
Heat capacity at 298.15 K (cal/mol K): 38.524
Atomization energy at 0 K (kcal/mol): -1965.2038207861
Atomization energy at 298.15 K (kcal/mol): -1978.234045171
Atomization enthalpy at 298.15 K (kcal/mol): -1990.682568713
Atomization free energy at 298.15 K (kcal/mol): -1819.835085846