Molecule SMILES: C1OC2C3CCOC1C23
Rotational constants A, B, C (GHz): 2.4742, 2.10842, 1.64124
Dipole moment mu (Debye): 1.0863
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 903.5235
Zero-point vibrational energy (Hartree): 0.163386
Internal energy at 0 K (Hartree): -423.013025
Internal energy at 298.15 K (Hartree): -423.006447
Enthalpy at 298.15 K (Hartree): -423.005503
Free energy at 298.15 K (Hartree): -423.043699
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1853.4940410971
Atomization energy at 298.15 K (kcal/mol): -1866.2531815941
Atomization enthalpy at 298.15 K (kcal/mol): -1876.922089612
Atomization free energy at 298.15 K (kcal/mol): -1723.231330314