Molecule SMILES: C1CC2OCC1CO2
Rotational constants A, B, C (GHz): 2.60904, 2.55242, 2.5287
Dipole moment mu (Debye): 2.2488
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 737.7541
Zero-point vibrational energy (Hartree): 0.157832
Internal energy at 0 K (Hartree): -384.954945
Internal energy at 298.15 K (Hartree): -384.948587
Enthalpy at 298.15 K (Hartree): -384.947643
Free energy at 298.15 K (Hartree): -384.985722
Heat capacity at 298.15 K (cal/mol K): 25.202
Atomization energy at 0 K (kcal/mol): -1720.8963693251
Atomization energy at 298.15 K (kcal/mol): -1732.904381549
Atomization enthalpy at 298.15 K (kcal/mol): -1742.980921071
Atomization free energy at 298.15 K (kcal/mol): -1599.825410374