Molecule SMILES: OCC1CC11OCC1O
Rotational constants A, B, C (GHz): 3.03853, 1.0298, 0.95069
Dipole moment mu (Debye): 2.2579
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1312.1071
Zero-point vibrational energy (Hartree): 0.157199
Internal energy at 0 K (Hartree): -460.108818
Internal energy at 298.15 K (Hartree): -460.099293
Enthalpy at 298.15 K (Hartree): -460.098349
Free energy at 298.15 K (Hartree): -460.143795
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1776.9291579711
Atomization energy at 298.15 K (kcal/mol): -1787.838401936
Atomization enthalpy at 298.15 K (kcal/mol): -1798.507309954
Atomization free energy at 298.15 K (kcal/mol): -1649.110594743