Molecule SMILES: OC1CCCC11CCO1
Rotational constants A, B, C (GHz): 2.51296, 1.5749, 1.18674
Dipole moment mu (Debye): 1.8591
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1119.2997
Zero-point vibrational energy (Hartree): 0.183418
Internal energy at 0 K (Hartree): -424.221786
Internal energy at 298.15 K (Hartree): -424.212974
Enthalpy at 298.15 K (Hartree): -424.212029
Free energy at 298.15 K (Hartree): -424.256332
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1984.1508275321
Atomization energy at 298.15 K (kcal/mol): -1997.2852184111
Atomization enthalpy at 298.15 K (kcal/mol): -2009.13949093
Atomization free energy at 298.15 K (kcal/mol): -1842.946869825