Molecule SMILES: O=C1CCCCC11CO1
Rotational constants A, B, C (GHz): 2.43868, 1.65493, 1.12873
Dipole moment mu (Debye): 4.1088
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1106.4528
Zero-point vibrational energy (Hartree): 0.160139
Internal energy at 0 K (Hartree): -423.0423
Internal energy at 298.15 K (Hartree): -423.034299
Enthalpy at 298.15 K (Hartree): -423.033355
Free energy at 298.15 K (Hartree): -423.075025
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1871.8643670721
Atomization energy at 298.15 K (kcal/mol): -1883.7305622621
Atomization enthalpy at 298.15 K (kcal/mol): -1894.39947028
Atomization free energy at 298.15 K (kcal/mol): -1742.8886772481