Molecule SMILES: C1CC11C2CC3OC2C13
Rotational constants A, B, C (GHz): 3.91489, 1.49481, 1.38434
Dipole moment mu (Debye): 1.6467
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 986.583
Zero-point vibrational energy (Hartree): 0.161599
Internal energy at 0 K (Hartree): -385.827822
Internal energy at 298.15 K (Hartree): -385.821266
Enthalpy at 298.15 K (Hartree): -385.820322
Free energy at 298.15 K (Hartree): -385.858455
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1873.9533445331
Atomization energy at 298.15 K (kcal/mol): -1886.7269177371
Atomization enthalpy at 298.15 K (kcal/mol): -1897.395825755
Atomization free energy at 298.15 K (kcal/mol): -1743.9209295531