Molecule SMILES: CCCC(=O)C(O)CC
Rotational constants A, B, C (GHz): 2.98227, 0.75791, 0.6328
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1855.6198
Zero-point vibrational energy (Hartree): 0.202671
Internal energy at 0 K (Hartree): -425.460415
Internal energy at 298.15 K (Hartree): -425.449185
Enthalpy at 298.15 K (Hartree): -425.448241
Free energy at 298.15 K (Hartree): -425.497968
Heat capacity at 298.15 K (cal/mol K): 39.801
Atomization energy at 0 K (kcal/mol): -2133.5500527791
Atomization energy at 298.15 K (kcal/mol): -2146.944232384
Atomization enthalpy at 298.15 K (kcal/mol): -2159.9851244221
Atomization free energy at 298.15 K (kcal/mol): -1980.862052863