Molecule SMILES: CCC1CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.50445, 1.13509, 0.83745
Dipole moment mu (Debye): 3.0422
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1445.1352
Zero-point vibrational energy (Hartree): 0.206818
Internal energy at 0 K (Hartree): -388.341946
Internal energy at 298.15 K (Hartree): -388.332646
Enthalpy at 298.15 K (Hartree): -388.331702
Free energy at 298.15 K (Hartree): -388.37624
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -2195.8855418211
Atomization energy at 298.15 K (kcal/mol): -2210.4914413051
Atomization enthalpy at 298.15 K (kcal/mol): -2223.532333343
Atomization free energy at 298.15 K (kcal/mol): -2041.4085137461