Molecule SMILES: C1C2CC11OCCC21
Rotational constants A, B, C (GHz): 4.06107, 2.15829, 1.87626
Dipole moment mu (Debye): 1.4295
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 780.3739
Zero-point vibrational energy (Hartree): 0.156676
Internal energy at 0 K (Hartree): -347.732949
Internal energy at 298.15 K (Hartree): -347.726869
Enthalpy at 298.15 K (Hartree): -347.725925
Free energy at 298.15 K (Hartree): -347.763051
Heat capacity at 298.15 K (cal/mol K): 25.324
Atomization energy at 0 K (kcal/mol): -1718.2677341241
Atomization energy at 298.15 K (kcal/mol): -1730.4508213591
Atomization enthalpy at 298.15 K (kcal/mol): -1740.527360881
Atomization free energy at 298.15 K (kcal/mol): -1597.0292302701