Molecule SMILES: OC1CC2COCOC12
Rotational constants A, B, C (GHz): 2.98104, 1.50443, 1.19835
Dipole moment mu (Debye): 2.4308
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1060.8069
Zero-point vibrational energy (Hartree): 0.161668
Internal energy at 0 K (Hartree): -460.148834
Internal energy at 298.15 K (Hartree): -460.141361
Enthalpy at 298.15 K (Hartree): -460.140417
Free energy at 298.15 K (Hartree): -460.18066
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1802.0395581151
Atomization energy at 298.15 K (kcal/mol): -1814.2364505481
Atomization enthalpy at 298.15 K (kcal/mol): -1824.9053585661
Atomization free energy at 298.15 K (kcal/mol): -1672.2437140281