Molecule SMILES: C1OC2C1C1OCC21
Rotational constants A, B, C (GHz): 3.84111, 2.26605, 2.15622
Dipole moment mu (Debye): 1.9906
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 712.8647
Zero-point vibrational energy (Hartree): 0.132629
Internal energy at 0 K (Hartree): -383.668099
Internal energy at 298.15 K (Hartree): -383.662253
Enthalpy at 298.15 K (Hartree): -383.661309
Free energy at 298.15 K (Hartree): -383.697955
Heat capacity at 298.15 K (cal/mol K): 23.458
Atomization energy at 0 K (kcal/mol): -1541.240542625
Atomization energy at 298.15 K (kcal/mol): -1551.792733969
Atomization enthalpy at 298.15 K (kcal/mol): -1560.683281481
Atomization free energy at 298.15 K (kcal/mol): -1432.9626096571