Molecule SMILES: CC1(C)C(O)CC11CN1
Rotational constants A, B, C (GHz): 2.39153, 1.41543, 1.20853
Dipole moment mu (Debye): 0.6365
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1163.4274
Zero-point vibrational energy (Hartree): 0.192644
Internal energy at 0 K (Hartree): -404.313299
Internal energy at 298.15 K (Hartree): -404.303552
Enthalpy at 298.15 K (Hartree): -404.302608
Free energy at 298.15 K (Hartree): -404.347133
Heat capacity at 298.15 K (cal/mol K): 37.657
Atomization energy at 0 K (kcal/mol): -2029.305120154
Atomization energy at 298.15 K (kcal/mol): -2042.7413428621
Atomization enthalpy at 298.15 K (kcal/mol): -2055.189238895
Atomization free energy at 298.15 K (kcal/mol): -1880.916811906