Molecule SMILES: CCCCC(=O)CCO
Rotational constants A, B, C (GHz): 6.54482, 0.48246, 0.45689
Dipole moment mu (Debye): 1.0969
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 2429.5161
Zero-point vibrational energy (Hartree): 0.202404
Internal energy at 0 K (Hartree): -425.451981
Internal energy at 298.15 K (Hartree): -425.440336
Enthalpy at 298.15 K (Hartree): -425.439392
Free energy at 298.15 K (Hartree): -425.490794
Heat capacity at 298.15 K (cal/mol K): 39.837
Atomization energy at 0 K (kcal/mol): -2128.2576418731
Atomization energy at 298.15 K (kcal/mol): -2141.3914052431
Atomization enthalpy at 298.15 K (kcal/mol): -2154.432297281
Atomization free energy at 298.15 K (kcal/mol): -1976.3603032971