Molecule SMILES: COC1CC(C)C11CN1
Rotational constants A, B, C (GHz): 2.47459, 1.27351, 0.96623
Dipole moment mu (Debye): 1.9567
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1321.4289
Zero-point vibrational energy (Hartree): 0.193297
Internal energy at 0 K (Hartree): -404.304188
Internal energy at 298.15 K (Hartree): -404.294519
Enthalpy at 298.15 K (Hartree): -404.293575
Free energy at 298.15 K (Hartree): -404.338791
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -2023.5878856551
Atomization energy at 298.15 K (kcal/mol): -2037.073054065
Atomization enthalpy at 298.15 K (kcal/mol): -2049.520950098
Atomization free energy at 298.15 K (kcal/mol): -1875.6821318281