Molecule SMILES: OC1CC11CCOCO1
Rotational constants A, B, C (GHz): 3.43236, 1.22799, 1.06143
Dipole moment mu (Debye): 2.5791
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1162.0101
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -460.141045
Internal energy at 298.15 K (Hartree): -460.132949
Enthalpy at 298.15 K (Hartree): -460.132004
Free energy at 298.15 K (Hartree): -460.173434
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1797.1518905141
Atomization energy at 298.15 K (kcal/mol): -1808.9578448401
Atomization enthalpy at 298.15 K (kcal/mol): -1819.626125349
Atomization free energy at 298.15 K (kcal/mol): -1667.709333994