Molecule SMILES: OCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.52887, 1.55314, 1.40092
Dipole moment mu (Debye): 2.8199
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 904.3773
Zero-point vibrational energy (Hartree): 0.129869
Internal energy at 0 K (Hartree): -383.639283
Internal energy at 298.15 K (Hartree): -383.632166
Enthalpy at 298.15 K (Hartree): -383.631222
Free energy at 298.15 K (Hartree): -383.671355
Heat capacity at 298.15 K (cal/mol K): 27.224
Atomization energy at 0 K (kcal/mol): -1523.158243281
Atomization energy at 298.15 K (kcal/mol): -1532.912870686
Atomization enthalpy at 298.15 K (kcal/mol): -1541.803418198
Atomization free energy at 298.15 K (kcal/mol): -1416.270870257