Molecule SMILES: CCCC(O)COCC
Rotational constants A, B, C (GHz): 2.38246, 0.67915, 0.5525
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 2116.0195
Zero-point vibrational energy (Hartree): 0.22581
Internal energy at 0 K (Hartree): -426.627636
Internal energy at 298.15 K (Hartree): -426.615707
Enthalpy at 298.15 K (Hartree): -426.614763
Free energy at 298.15 K (Hartree): -426.666053
Heat capacity at 298.15 K (cal/mol K): 41.795
Atomization energy at 0 K (kcal/mol): -2238.1401153541
Atomization energy at 298.15 K (kcal/mol): -2252.872771656
Atomization enthalpy at 298.15 K (kcal/mol): -2267.099655704
Atomization free energy at 298.15 K (kcal/mol): -2072.623321442