Molecule SMILES: CC12C3OCC1COC23
Rotational constants A, B, C (GHz): 2.23956, 1.98295, 1.69648
Dipole moment mu (Debye): 2.6769
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 937.5018
Zero-point vibrational energy (Hartree): 0.161048
Internal energy at 0 K (Hartree): -423.012306
Internal energy at 298.15 K (Hartree): -423.00493
Enthalpy at 298.15 K (Hartree): -423.003986
Free energy at 298.15 K (Hartree): -423.043872
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1853.0428621261
Atomization energy at 298.15 K (kcal/mol): -1865.301250441
Atomization enthalpy at 298.15 K (kcal/mol): -1875.970158459
Atomization free energy at 298.15 K (kcal/mol): -1723.3398893711