Molecule SMILES: CC1CCCC11CCO1
Rotational constants A, B, C (GHz): 2.39653, 1.5285, 1.15106
Dipole moment mu (Debye): 1.46
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1186.6947
Zero-point vibrational energy (Hartree): 0.207014
Internal energy at 0 K (Hartree): -388.296504
Internal energy at 298.15 K (Hartree): -388.28764
Enthalpy at 298.15 K (Hartree): -388.286696
Free energy at 298.15 K (Hartree): -388.331724
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -2167.3702778431
Atomization energy at 298.15 K (kcal/mol): -2182.2497712511
Atomization enthalpy at 298.15 K (kcal/mol): -2195.290663289
Atomization free energy at 298.15 K (kcal/mol): -2013.4743231021