Molecule SMILES: CCCCC(O)C(C)=O
Rotational constants A, B, C (GHz): 3.58297, 0.64952, 0.57998
Dipole moment mu (Debye): 2.817
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1984.4719
Zero-point vibrational energy (Hartree): 0.202442
Internal energy at 0 K (Hartree): -425.460148
Internal energy at 298.15 K (Hartree): -425.448846
Enthalpy at 298.15 K (Hartree): -425.447901
Free energy at 298.15 K (Hartree): -425.497696
Heat capacity at 298.15 K (cal/mol K): 39.878
Atomization energy at 0 K (kcal/mol): -2133.3825078761
Atomization energy at 298.15 K (kcal/mol): -2146.7315068331
Atomization enthalpy at 298.15 K (kcal/mol): -2159.771771362
Atomization free energy at 298.15 K (kcal/mol): -1980.6913704151