Molecule SMILES: OC1CCCCC2OC12
Rotational constants A, B, C (GHz): 2.14564, 1.80156, 1.2668
Dipole moment mu (Debye): 3.0091
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1078.7664
Zero-point vibrational energy (Hartree): 0.184395
Internal energy at 0 K (Hartree): -424.215354
Internal energy at 298.15 K (Hartree): -424.207161
Enthalpy at 298.15 K (Hartree): -424.206217
Free energy at 298.15 K (Hartree): -424.247547
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1980.1146896441
Atomization energy at 298.15 K (kcal/mol): -1993.6375085941
Atomization enthalpy at 298.15 K (kcal/mol): -2005.492408622
Atomization free energy at 298.15 K (kcal/mol): -1837.43420326