Molecule SMILES: C1CC11CC2OCC=C12
Rotational constants A, B, C (GHz): 3.99424, 1.2593, 1.07812
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1154.4163
Zero-point vibrational energy (Hartree): 0.160167
Internal energy at 0 K (Hartree): -385.841874
Internal energy at 298.15 K (Hartree): -385.834322
Enthalpy at 298.15 K (Hartree): -385.833378
Free energy at 298.15 K (Hartree): -385.873818
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1882.7711010011
Atomization energy at 298.15 K (kcal/mol): -1894.9196752411
Atomization enthalpy at 298.15 K (kcal/mol): -1905.588583259
Atomization free energy at 298.15 K (kcal/mol): -1753.5613503201