Molecule SMILES: CCCC(=O)OC(C)C
Rotational constants A, B, C (GHz): 4.12587, 0.66898, 0.62691
Dipole moment mu (Debye): 1.648
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1932.0045
Zero-point vibrational energy (Hartree): 0.202425
Internal energy at 0 K (Hartree): -425.486172
Internal energy at 298.15 K (Hartree): -425.474786
Enthalpy at 298.15 K (Hartree): -425.473842
Free energy at 298.15 K (Hartree): -425.52441
Heat capacity at 298.15 K (cal/mol K): 39.773
Atomization energy at 0 K (kcal/mol): -2149.7128020921
Atomization energy at 298.15 K (kcal/mol): -2163.009090293
Atomization enthalpy at 298.15 K (kcal/mol): -2176.049982331
Atomization free energy at 298.15 K (kcal/mol): -1997.454645841