Molecule SMILES: CC1OCC2CCOC12
Rotational constants A, B, C (GHz): 2.56405, 1.7114, 1.26791
Dipole moment mu (Debye): 1.6834
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1062.7352
Zero-point vibrational energy (Hartree): 0.185104
Internal energy at 0 K (Hartree): -424.242533
Internal energy at 298.15 K (Hartree): -424.234517
Enthalpy at 298.15 K (Hartree): -424.233573
Free energy at 298.15 K (Hartree): -424.275346
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1997.1697567551
Atomization energy at 298.15 K (kcal/mol): -2010.803644798
Atomization enthalpy at 298.15 K (kcal/mol): -2022.658544826
Atomization free energy at 298.15 K (kcal/mol): -1854.8783259511