Molecule SMILES: CCCC(COC)OC
Rotational constants A, B, C (GHz): 2.81595, 0.7368, 0.61214
Dipole moment mu (Debye): 1.2267
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1939.5752
Zero-point vibrational energy (Hartree): 0.225667
Internal energy at 0 K (Hartree): -426.612246
Internal energy at 298.15 K (Hartree): -426.600246
Enthalpy at 298.15 K (Hartree): -426.599302
Free energy at 298.15 K (Hartree): -426.650569
Heat capacity at 298.15 K (cal/mol K): 41.337
Atomization energy at 0 K (kcal/mol): -2228.4827518441
Atomization energy at 298.15 K (kcal/mol): -2243.1708550071
Atomization enthalpy at 298.15 K (kcal/mol): -2257.3977390551
Atomization free energy at 298.15 K (kcal/mol): -2062.9069720861