Molecule SMILES: OC1CC2OCC2(O)C1
Rotational constants A, B, C (GHz): 2.53984, 1.61754, 1.4252
Dipole moment mu (Debye): 2.3634
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 998.5647
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -460.155654
Internal energy at 298.15 K (Hartree): -460.147863
Enthalpy at 298.15 K (Hartree): -460.146919
Free energy at 298.15 K (Hartree): -460.187473
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1806.3191694951
Atomization energy at 298.15 K (kcal/mol): -1818.316514066
Atomization enthalpy at 298.15 K (kcal/mol): -1828.985422084
Atomization free energy at 298.15 K (kcal/mol): -1676.518932845