Molecule SMILES: O=C1CCC11CCCO1
Rotational constants A, B, C (GHz): 2.95712, 1.34082, 1.2018
Dipole moment mu (Debye): 3.2981
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1118.9265
Zero-point vibrational energy (Hartree): 0.159557
Internal energy at 0 K (Hartree): -423.042726
Internal energy at 298.15 K (Hartree): -423.034502
Enthalpy at 298.15 K (Hartree): -423.033558
Free energy at 298.15 K (Hartree): -423.076393
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1872.1316859061
Atomization energy at 298.15 K (kcal/mol): -1883.857946589
Atomization enthalpy at 298.15 K (kcal/mol): -1894.526854607
Atomization free energy at 298.15 K (kcal/mol): -1743.74710956