Molecule SMILES: CC1OC11CCOC1
Rotational constants A, B, C (GHz): 4.43227, 1.49178, 1.30224
Dipole moment mu (Debye): 2.4916
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 985.7096
Zero-point vibrational energy (Hartree): 0.153789
Internal energy at 0 K (Hartree): -384.928827
Internal energy at 298.15 K (Hartree): -384.921116
Enthalpy at 298.15 K (Hartree): -384.920171
Free energy at 298.15 K (Hartree): -384.961059
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1704.5070892631
Atomization energy at 298.15 K (kcal/mol): -1715.66608181
Atomization enthalpy at 298.15 K (kcal/mol): -1725.741993823
Atomization free energy at 298.15 K (kcal/mol): -1584.349155907