Molecule SMILES: CCOC1CC11CCO1
Rotational constants A, B, C (GHz): 3.10389, 0.97415, 0.85327
Dipole moment mu (Debye): 1.5074
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1453.8696
Zero-point vibrational energy (Hartree): 0.180615
Internal energy at 0 K (Hartree): -424.1792
Internal energy at 298.15 K (Hartree): -424.169655
Enthalpy at 298.15 K (Hartree): -424.16871
Free energy at 298.15 K (Hartree): -424.214444
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1957.4277292581
Atomization energy at 298.15 K (kcal/mol): -1970.1021560401
Atomization enthalpy at 298.15 K (kcal/mol): -1981.956428559
Atomization free energy at 298.15 K (kcal/mol): -1816.661772833