Molecule SMILES: CCC(C)(COC)OC
Rotational constants A, B, C (GHz): 2.28105, 1.05617, 0.90224
Dipole moment mu (Debye): 0.2535
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1492.2403
Zero-point vibrational energy (Hartree): 0.225038
Internal energy at 0 K (Hartree): -426.612482
Internal energy at 298.15 K (Hartree): -426.600559
Enthalpy at 298.15 K (Hartree): -426.599615
Free energy at 298.15 K (Hartree): -426.649674
Heat capacity at 298.15 K (cal/mol K): 42.449
Atomization energy at 0 K (kcal/mol): -2228.6308439681
Atomization energy at 298.15 K (kcal/mol): -2243.367265324
Atomization enthalpy at 298.15 K (kcal/mol): -2257.594149372
Atomization free energy at 298.15 K (kcal/mol): -2062.3453515311