Molecule SMILES: OC1CCCCC1O
Rotational constants A, B, C (GHz): 2.84329, 1.9548, 1.42675
Dipole moment mu (Debye): 2.4664
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 943.595
Zero-point vibrational energy (Hartree): 0.178948
Internal energy at 0 K (Hartree): -386.162844
Internal energy at 298.15 K (Hartree): -386.154895
Enthalpy at 298.15 K (Hartree): -386.153951
Free energy at 298.15 K (Hartree): -386.19453
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1851.0122430021
Atomization energy at 298.15 K (kcal/mol): -1863.798993895
Atomization enthalpy at 298.15 K (kcal/mol): -1875.061525427
Atomization free energy at 298.15 K (kcal/mol): -1717.1407279601