Molecule SMILES: CC(=O)C1CCCCC1
Rotational constants A, B, C (GHz): 3.08052, 1.03547, 0.90191
Dipole moment mu (Debye): 2.5808
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1407.4462
Zero-point vibrational energy (Hartree): 0.206726
Internal energy at 0 K (Hartree): -388.343289
Internal energy at 298.15 K (Hartree): -388.333918
Enthalpy at 298.15 K (Hartree): -388.332973
Free energy at 298.15 K (Hartree): -388.378108
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -2196.7282864081
Atomization energy at 298.15 K (kcal/mol): -2211.289632753
Atomization enthalpy at 298.15 K (kcal/mol): -2224.329897282
Atomization free energy at 298.15 K (kcal/mol): -2042.580700558