Molecule SMILES: COC1CCCCC1
Rotational constants A, B, C (GHz): 3.9638, 1.34839, 1.08882
Dipole moment mu (Debye): 1.082
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1160.1243
Zero-point vibrational energy (Hartree): 0.20201
Internal energy at 0 K (Hartree): -350.223585
Internal energy at 298.15 K (Hartree): -350.215218
Enthalpy at 298.15 K (Hartree): -350.214274
Free energy at 298.15 K (Hartree): -350.256376
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -2025.4610000201
Atomization energy at 298.15 K (kcal/mol): -2039.763185148
Atomization enthalpy at 298.15 K (kcal/mol): -2052.21170869
Atomization free energy at 298.15 K (kcal/mol): -1879.167944323