Molecule SMILES: COC(CCO)C1CO1
Rotational constants A, B, C (GHz): 2.2386, 0.96735, 0.71441
Dipole moment mu (Debye): 2.9002
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1593.0297
Zero-point vibrational energy (Hartree): 0.179541
Internal energy at 0 K (Hartree): -461.317196
Internal energy at 298.15 K (Hartree): -461.306501
Enthalpy at 298.15 K (Hartree): -461.305557
Free energy at 298.15 K (Hartree): -461.354008
Heat capacity at 298.15 K (cal/mol K): 36.992
Atomization energy at 0 K (kcal/mol): -1907.3456084591
Atomization energy at 298.15 K (kcal/mol): -1919.2977723821
Atomization enthalpy at 298.15 K (kcal/mol): -1931.1526724101
Atomization free energy at 298.15 K (kcal/mol): -1767.3075624741