Molecule SMILES: CCCOC1CC(O)C1
Rotational constants A, B, C (GHz): 3.55, 0.75681, 0.71574
Dipole moment mu (Debye): 2.4084
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1721.6935
Zero-point vibrational energy (Hartree): 0.204483
Internal energy at 0 K (Hartree): -425.409882
Internal energy at 298.15 K (Hartree): -425.399793
Enthalpy at 298.15 K (Hartree): -425.398849
Free energy at 298.15 K (Hartree): -425.445771
Heat capacity at 298.15 K (cal/mol K): 37.249
Atomization energy at 0 K (kcal/mol): -2101.8401404821
Atomization energy at 298.15 K (kcal/mol): -2115.950307856
Atomization enthalpy at 298.15 K (kcal/mol): -2128.991199894
Atomization free energy at 298.15 K (kcal/mol): -1948.10796559