Molecule SMILES: CCCCOCC(=O)C
Rotational constants A, B, C (GHz): 4.59037, 0.52419, 0.49415
Dipole moment mu (Debye): 2.9839
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 2290.4635
Zero-point vibrational energy (Hartree): 0.201824
Internal energy at 0 K (Hartree): -425.443839
Internal energy at 298.15 K (Hartree): -425.432247
Enthalpy at 298.15 K (Hartree): -425.431302
Free energy at 298.15 K (Hartree): -425.483164
Heat capacity at 298.15 K (cal/mol K): 39.487
Atomization energy at 0 K (kcal/mol): -2123.1484635951
Atomization energy at 298.15 K (kcal/mol): -2136.3154849421
Atomization enthalpy at 298.15 K (kcal/mol): -2149.3557494711
Atomization free energy at 298.15 K (kcal/mol): -1971.572409627