Molecule SMILES: C1C2OC2C11CCCC1
Rotational constants A, B, C (GHz): 3.41134, 1.28829, 1.209
Dipole moment mu (Debye): 1.8244
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1129.4936
Zero-point vibrational energy (Hartree): 0.184143
Internal energy at 0 K (Hartree): -387.067305
Internal energy at 298.15 K (Hartree): -387.059424
Enthalpy at 298.15 K (Hartree): -387.05848
Free energy at 298.15 K (Hartree): -387.100303
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -2023.888462466
Atomization energy at 298.15 K (kcal/mol): -2037.607691733
Atomization enthalpy at 298.15 K (kcal/mol): -2049.462591761
Atomization free energy at 298.15 K (kcal/mol): -1881.969144499