Molecule SMILES: C1CC11CCOC2CC12
Rotational constants A, B, C (GHz): 2.74958, 1.57024, 1.20074
Dipole moment mu (Debye): 1.2901
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1099.6676
Zero-point vibrational energy (Hartree): 0.184609
Internal energy at 0 K (Hartree): -387.066141
Internal energy at 298.15 K (Hartree): -387.058434
Enthalpy at 298.15 K (Hartree): -387.05749
Free energy at 298.15 K (Hartree): -387.098082
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -2023.1580419901
Atomization energy at 298.15 K (kcal/mol): -2036.986457823
Atomization enthalpy at 298.15 K (kcal/mol): -2048.841357851
Atomization free energy at 298.15 K (kcal/mol): -1880.57544701