Molecule SMILES: C1C2C3CCOCC1C23
Rotational constants A, B, C (GHz): 2.52371, 1.89577, 1.37767
Dipole moment mu (Debye): 1.3127
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1007.4347
Zero-point vibrational energy (Hartree): 0.186213
Internal energy at 0 K (Hartree): -387.063134
Internal energy at 298.15 K (Hartree): -387.056002
Enthalpy at 298.15 K (Hartree): -387.055057
Free energy at 298.15 K (Hartree): -387.094284
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -2021.271122427
Atomization energy at 298.15 K (kcal/mol): -2035.460355935
Atomization enthalpy at 298.15 K (kcal/mol): -2047.314628454
Atomization free energy at 298.15 K (kcal/mol): -1878.1921678281