Molecule SMILES: C1CC23COC(C2)OC13
Rotational constants A, B, C (GHz): 3.06844, 1.84936, 1.53848
Dipole moment mu (Debye): 2.4884
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 918.3078
Zero-point vibrational energy (Hartree): 0.162924
Internal energy at 0 K (Hartree): -423.008547
Internal energy at 298.15 K (Hartree): -423.002139
Enthalpy at 298.15 K (Hartree): -423.001195
Free energy at 298.15 K (Hartree): -423.03892
Heat capacity at 298.15 K (cal/mol K): 27.565
Atomization energy at 0 K (kcal/mol): -1850.6840557951
Atomization energy at 298.15 K (kcal/mol): -1863.549872822
Atomization enthalpy at 298.15 K (kcal/mol): -1874.21878084
Atomization free energy at 298.15 K (kcal/mol): -1720.232464803