Molecule SMILES: C1CC2OCC1CCO2
Rotational constants A, B, C (GHz): 2.12824, 1.99929, 1.73224
Dipole moment mu (Debye): 1.959
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 956.3527
Zero-point vibrational energy (Hartree): 0.187046
Internal energy at 0 K (Hartree): -424.241318
Internal energy at 298.15 K (Hartree): -424.234025
Enthalpy at 298.15 K (Hartree): -424.233081
Free energy at 298.15 K (Hartree): -424.272781
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1996.40733332
Atomization energy at 298.15 K (kcal/mol): -2010.49491037
Atomization enthalpy at 298.15 K (kcal/mol): -2022.349810398
Atomization free energy at 298.15 K (kcal/mol): -1853.268765366