Molecule SMILES: OC12COC1C21CCO1
Rotational constants A, B, C (GHz): 2.90317, 1.54038, 1.22942
Dipole moment mu (Debye): 2.3577
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1034.5773
Zero-point vibrational energy (Hartree): 0.135185
Internal energy at 0 K (Hartree): -458.878179
Internal energy at 298.15 K (Hartree): -458.870328
Enthalpy at 298.15 K (Hartree): -458.869384
Free energy at 298.15 K (Hartree): -458.910655
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1632.5437296341
Atomization energy at 298.15 K (kcal/mol): -1642.726318177
Atomization enthalpy at 298.15 K (kcal/mol): -1652.209234185
Atomization free energy at 298.15 K (kcal/mol): -1516.5267281691