Molecule SMILES: OC1C2CCOC1C2O
Rotational constants A, B, C (GHz): 2.33215, 1.66904, 1.45152
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1000.4303
Zero-point vibrational energy (Hartree): 0.161192
Internal energy at 0 K (Hartree): -460.13793
Internal energy at 298.15 K (Hartree): -460.130197
Enthalpy at 298.15 K (Hartree): -460.129252
Free energy at 298.15 K (Hartree): -460.169583
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1795.1971999791
Atomization energy at 298.15 K (kcal/mol): -1807.2309400721
Atomization enthalpy at 298.15 K (kcal/mol): -1817.8992205811
Atomization free energy at 298.15 K (kcal/mol): -1665.2927968351