Molecule SMILES: CCCCOC1COC1
Rotational constants A, B, C (GHz): 6.47141, 0.52078, 0.506
Dipole moment mu (Debye): 2.3205
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 2243.9636
Zero-point vibrational energy (Hartree): 0.204283
Internal energy at 0 K (Hartree): -425.399048
Internal energy at 298.15 K (Hartree): -425.388589
Enthalpy at 298.15 K (Hartree): -425.387644
Free energy at 298.15 K (Hartree): -425.436287
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -2095.0417079761
Atomization energy at 298.15 K (kcal/mol): -2108.9196970201
Atomization enthalpy at 298.15 K (kcal/mol): -2121.9599615491
Atomization free energy at 298.15 K (kcal/mol): -1942.156670234