Molecule SMILES: OCC12CC1CO2
Rotational constants A, B, C (GHz): 5.65546, 2.10511, 1.81712
Dipole moment mu (Debye): 1.1477
Isotropic polarizability alpha (Bohr^3): 56.76
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 717.5921
Zero-point vibrational energy (Hartree): 0.124921
Internal energy at 0 K (Hartree): -345.599182
Internal energy at 298.15 K (Hartree): -345.592488
Enthalpy at 298.15 K (Hartree): -345.591544
Free energy at 298.15 K (Hartree): -345.629898
Heat capacity at 298.15 K (cal/mol K): 24.847
Atomization energy at 0 K (kcal/mol): -1401.84255582
Atomization energy at 298.15 K (kcal/mol): -1410.973439279
Atomization enthalpy at 298.15 K (kcal/mol): -1419.271618295
Atomization free energy at 298.15 K (kcal/mol): -1303.2313989971