Molecule SMILES: C1OC11CCCC11CO1
Rotational constants A, B, C (GHz): 2.14819, 2.01178, 1.27733
Dipole moment mu (Debye): 3.1114
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1034.6746
Zero-point vibrational energy (Hartree): 0.159468
Internal energy at 0 K (Hartree): -422.995032
Internal energy at 298.15 K (Hartree): -422.987094
Enthalpy at 298.15 K (Hartree): -422.98615
Free energy at 298.15 K (Hartree): -423.027766
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1842.2032716601
Atomization energy at 298.15 K (kcal/mol): -1854.108999917
Atomization enthalpy at 298.15 K (kcal/mol): -1864.777907935
Atomization free energy at 298.15 K (kcal/mol): -1713.233229417