Molecule SMILES: OCC12CC3OCC1C23
Rotational constants A, B, C (GHz): 3.5548, 1.24921, 1.17084
Dipole moment mu (Debye): 1.1105
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1111.424
Zero-point vibrational energy (Hartree): 0.160701
Internal energy at 0 K (Hartree): -422.989833
Internal energy at 298.15 K (Hartree): -422.982081
Enthalpy at 298.15 K (Hartree): -422.981137
Free energy at 298.15 K (Hartree): -423.022247
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1838.940852369
Atomization energy at 298.15 K (kcal/mol): -1850.9632973
Atomization enthalpy at 298.15 K (kcal/mol): -1861.632205318
Atomization free energy at 298.15 K (kcal/mol): -1709.7700072461