Molecule SMILES: OC1CCCC11CO1
Rotational constants A, B, C (GHz): 3.05153, 2.03466, 1.55065
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 878.8731
Zero-point vibrational energy (Hartree): 0.154381
Internal energy at 0 K (Hartree): -384.930178
Internal energy at 298.15 K (Hartree): -384.922641
Enthalpy at 298.15 K (Hartree): -384.921697
Free energy at 298.15 K (Hartree): -384.962191
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1705.3548539221
Atomization energy at 298.15 K (kcal/mol): -1716.623033035
Atomization enthalpy at 298.15 K (kcal/mol): -1726.699572557
Atomization free energy at 298.15 K (kcal/mol): -1585.059496095