Molecule SMILES: C1OCC11C2CCCC12
Rotational constants A, B, C (GHz): 3.35125, 1.24109, 1.21288
Dipole moment mu (Debye): 2.1141
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1142.9449
Zero-point vibrational energy (Hartree): 0.185068
Internal energy at 0 K (Hartree): -387.067756
Internal energy at 298.15 K (Hartree): -387.060017
Enthalpy at 298.15 K (Hartree): -387.059072
Free energy at 298.15 K (Hartree): -387.100032
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -2024.171469025
Atomization energy at 298.15 K (kcal/mol): -2037.9798045701
Atomization enthalpy at 298.15 K (kcal/mol): -2049.834077089
Atomization free energy at 298.15 K (kcal/mol): -1881.79908956