Molecule SMILES: COC(=O)CCCC=O
Rotational constants A, B, C (GHz): 7.08254, 0.5092, 0.48648
Dipole moment mu (Debye): 3.5928
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2175.3026
Zero-point vibrational energy (Hartree): 0.155704
Internal energy at 0 K (Hartree): -460.209432
Internal energy at 298.15 K (Hartree): -460.198701
Enthalpy at 298.15 K (Hartree): -460.197757
Free energy at 298.15 K (Hartree): -460.247956
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1840.0653484971
Atomization energy at 298.15 K (kcal/mol): -1850.2178166081
Atomization enthalpy at 298.15 K (kcal/mol): -1860.886724626
Atomization free energy at 298.15 K (kcal/mol): -1714.472559692