Molecule SMILES: OC1CCCCC(O)C1
Rotational constants A, B, C (GHz): 1.92157, 1.43917, 0.89326
Dipole moment mu (Debye): 2.8388
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1347.5161
Zero-point vibrational energy (Hartree): 0.207203
Internal energy at 0 K (Hartree): -425.436271
Internal energy at 298.15 K (Hartree): -425.426863
Enthalpy at 298.15 K (Hartree): -425.425919
Free energy at 298.15 K (Hartree): -425.470088
Heat capacity at 298.15 K (cal/mol K): 36.662
Atomization energy at 0 K (kcal/mol): -2118.399475483
Atomization energy at 298.15 K (kcal/mol): -2132.9369764861
Atomization enthalpy at 298.15 K (kcal/mol): -2145.977868524
Atomization free energy at 298.15 K (kcal/mol): -1963.367101943