Molecule SMILES: OC1CC11CCO1
Rotational constants A, B, C (GHz): 5.3036, 2.11392, 1.86765
Dipole moment mu (Debye): 1.4581
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 717.7921
Zero-point vibrational energy (Hartree): 0.124295
Internal energy at 0 K (Hartree): -345.606939
Internal energy at 298.15 K (Hartree): -345.600104
Enthalpy at 298.15 K (Hartree): -345.59916
Free energy at 298.15 K (Hartree): -345.637704
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1406.7101431331
Atomization energy at 298.15 K (kcal/mol): -1415.752547823
Atomization enthalpy at 298.15 K (kcal/mol): -1424.050726839
Atomization free energy at 298.15 K (kcal/mol): -1308.129734251