Molecule SMILES: OC1CC11CCC1C=O
Rotational constants A, B, C (GHz): 2.37006, 1.26944, 1.02388
Dipole moment mu (Debye): 2.652
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1226.6022
Zero-point vibrational energy (Hartree): 0.15737
Internal energy at 0 K (Hartree): -423.000927
Internal energy at 298.15 K (Hartree): -422.991797
Enthalpy at 298.15 K (Hartree): -422.990853
Free energy at 298.15 K (Hartree): -423.035763
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -1845.9024372151
Atomization energy at 298.15 K (kcal/mol): -1857.0601747441
Atomization enthalpy at 298.15 K (kcal/mol): -1867.729082762
Atomization free energy at 298.15 K (kcal/mol): -1718.2514188901