Molecule SMILES: CC1(C)CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.09827, 1.53372, 1.2266
Dipole moment mu (Debye): 2.9666
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1163.9183
Zero-point vibrational energy (Hartree): 0.192921
Internal energy at 0 K (Hartree): -404.314431
Internal energy at 298.15 K (Hartree): -404.304812
Enthalpy at 298.15 K (Hartree): -404.303868
Free energy at 298.15 K (Hartree): -404.348129
Heat capacity at 298.15 K (cal/mol K): 37.443
Atomization energy at 0 K (kcal/mol): -2030.0154603421
Atomization energy at 298.15 K (kcal/mol): -2043.5320042021
Atomization enthalpy at 298.15 K (kcal/mol): -2055.979900235
Atomization free energy at 298.15 K (kcal/mol): -1881.54181087