Molecule SMILES: CCCOC1CCC1
Rotational constants A, B, C (GHz): 6.92592, 0.80607, 0.76032
Dipole moment mu (Debye): 0.8798
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1581.7276
Zero-point vibrational energy (Hartree): 0.199697
Internal energy at 0 K (Hartree): -350.194922
Internal energy at 298.15 K (Hartree): -350.185662
Enthalpy at 298.15 K (Hartree): -350.184718
Free energy at 298.15 K (Hartree): -350.229684
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -2007.4747095531
Atomization energy at 298.15 K (kcal/mol): -2021.216529144
Atomization enthalpy at 298.15 K (kcal/mol): -2033.665052686
Atomization free energy at 298.15 K (kcal/mol): -1862.418474095