Molecule SMILES: OC1CCC1C1CCO1
Rotational constants A, B, C (GHz): 2.78516, 1.33269, 1.15729
Dipole moment mu (Debye): 2.8333
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1163.1902
Zero-point vibrational energy (Hartree): 0.183813
Internal energy at 0 K (Hartree): -424.195255
Internal energy at 298.15 K (Hartree): -424.186767
Enthalpy at 298.15 K (Hartree): -424.185823
Free energy at 298.15 K (Hartree): -424.22871
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1967.502386253
Atomization energy at 298.15 K (kcal/mol): -1980.8400900481
Atomization enthalpy at 298.15 K (kcal/mol): -1992.694990076
Atomization free energy at 298.15 K (kcal/mol): -1825.6138162271