Molecule SMILES: CCOC1CCCO1
Rotational constants A, B, C (GHz): 4.71089, 1.17619, 1.08891
Dipole moment mu (Debye): 0.5775
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 1184.896
Zero-point vibrational energy (Hartree): 0.177681
Internal energy at 0 K (Hartree): -386.153895
Internal energy at 298.15 K (Hartree): -386.14537
Enthalpy at 298.15 K (Hartree): -386.144426
Free energy at 298.15 K (Hartree): -386.188044
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1845.396664961
Atomization energy at 298.15 K (kcal/mol): -1857.82197067
Atomization enthalpy at 298.15 K (kcal/mol): -1869.084502202
Atomization free energy at 298.15 K (kcal/mol): -1713.070704586