Molecule SMILES: C1OCC11CCC2OC12
Rotational constants A, B, C (GHz): 3.42853, 1.33809, 1.20998
Dipole moment mu (Debye): 2.1103
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1078.3361
Zero-point vibrational energy (Hartree): 0.160712
Internal energy at 0 K (Hartree): -422.996171
Internal energy at 298.15 K (Hartree): -422.988619
Enthalpy at 298.15 K (Hartree): -422.987674
Free energy at 298.15 K (Hartree): -423.028738
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1842.9180044111
Atomization energy at 298.15 K (kcal/mol): -1855.0659511421
Atomization enthalpy at 298.15 K (kcal/mol): -1865.734231651
Atomization free energy at 298.15 K (kcal/mol): -1713.8431681651