Molecule SMILES: OC1CCCC(O)CC1
Rotational constants A, B, C (GHz): 2.69838, 1.1227, 0.85561
Dipole moment mu (Debye): 2.6672
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1387.9374
Zero-point vibrational energy (Hartree): 0.20726
Internal energy at 0 K (Hartree): -425.437241
Internal energy at 298.15 K (Hartree): -425.427904
Enthalpy at 298.15 K (Hartree): -425.42696
Free energy at 298.15 K (Hartree): -425.471045
Heat capacity at 298.15 K (cal/mol K): 36.569
Atomization energy at 0 K (kcal/mol): -2119.008159213
Atomization energy at 298.15 K (kcal/mol): -2133.5902133551
Atomization enthalpy at 298.15 K (kcal/mol): -2146.631105393
Atomization free energy at 298.15 K (kcal/mol): -1963.9676280561