Molecule SMILES: OC1CC11OCCC1O
Rotational constants A, B, C (GHz): 2.45206, 1.49793, 1.22186
Dipole moment mu (Debye): 2.1449
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1091.53
Zero-point vibrational energy (Hartree): 0.158945
Internal energy at 0 K (Hartree): -460.139815
Internal energy at 298.15 K (Hartree): -460.131224
Enthalpy at 298.15 K (Hartree): -460.13028
Free energy at 298.15 K (Hartree): -460.173219
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1796.3800544441
Atomization energy at 298.15 K (kcal/mol): -1807.875391815
Atomization enthalpy at 298.15 K (kcal/mol): -1818.5442998331
Atomization free energy at 298.15 K (kcal/mol): -1667.5744195591