Molecule SMILES: OC1CCC11CCCO1
Rotational constants A, B, C (GHz): 2.6635, 1.45186, 1.22208
Dipole moment mu (Debye): 1.0529
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1123.6367
Zero-point vibrational energy (Hartree): 0.183371
Internal energy at 0 K (Hartree): -424.226024
Internal energy at 298.15 K (Hartree): -424.217408
Enthalpy at 298.15 K (Hartree): -424.216464
Free energy at 298.15 K (Hartree): -424.259291
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -1986.8102106741
Atomization energy at 298.15 K (kcal/mol): -2000.067593317
Atomization enthalpy at 298.15 K (kcal/mol): -2011.922493345
Atomization free energy at 298.15 K (kcal/mol): -1844.803668956