Molecule SMILES: CCCCC(=O)C
Rotational constants A, B, C (GHz): 7.52764, 1.03267, 0.93409
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1271.3575
Zero-point vibrational energy (Hartree): 0.168818
Internal energy at 0 K (Hartree): -310.954514
Internal energy at 298.15 K (Hartree): -310.945247
Enthalpy at 298.15 K (Hartree): -310.944303
Free energy at 298.15 K (Hartree): -310.989533
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1760.8071967431
Atomization energy at 298.15 K (kcal/mol): -1771.87833803
Atomization enthalpy at 298.15 K (kcal/mol): -1782.548501066
Atomization free energy at 298.15 K (kcal/mol): -1638.410311275