Molecule SMILES: CCCCCCC(=O)C
Rotational constants A, B, C (GHz): 6.3281, 0.43396, 0.41332
Dipole moment mu (Debye): 2.5655
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 2705.9448
Zero-point vibrational energy (Hartree): 0.225476
Internal energy at 0 K (Hartree): -389.531585
Internal energy at 298.15 K (Hartree): -389.519581
Enthalpy at 298.15 K (Hartree): -389.518637
Free energy at 298.15 K (Hartree): -389.571391
Heat capacity at 298.15 K (cal/mol K): 41.197
Atomization energy at 0 K (kcal/mol): -2314.5431011581
Atomization energy at 298.15 K (kcal/mol): -2329.2293217941
Atomization enthalpy at 298.15 K (kcal/mol): -2343.456205842
Atomization free energy at 298.15 K (kcal/mol): -2150.1539409191