Molecule SMILES: CCCCC1COCO1
Rotational constants A, B, C (GHz): 5.03406, 0.63433, 0.59293
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1945.3705
Zero-point vibrational energy (Hartree): 0.205727
Internal energy at 0 K (Hartree): -425.434933
Internal energy at 298.15 K (Hartree): -425.424901
Enthalpy at 298.15 K (Hartree): -425.423957
Free energy at 298.15 K (Hartree): -425.47153
Heat capacity at 298.15 K (cal/mol K): 35.54
Atomization energy at 0 K (kcal/mol): -2117.5598684411
Atomization energy at 298.15 K (kcal/mol): -2131.7058038281
Atomization enthalpy at 298.15 K (kcal/mol): -2144.746695866
Atomization free energy at 298.15 K (kcal/mol): -1964.271969921