Molecule SMILES: COC1C(C)CC11CN1
Rotational constants A, B, C (GHz): 2.13005, 1.48896, 1.07173
Dipole moment mu (Debye): 2.0911
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1238.7371
Zero-point vibrational energy (Hartree): 0.193351
Internal energy at 0 K (Hartree): -404.302664
Internal energy at 298.15 K (Hartree): -404.293033
Enthalpy at 298.15 K (Hartree): -404.292089
Free energy at 298.15 K (Hartree): -404.337058
Heat capacity at 298.15 K (cal/mol K): 35.925
Atomization energy at 0 K (kcal/mol): -2022.6315619391
Atomization energy at 298.15 K (kcal/mol): -2036.140575691
Atomization enthalpy at 298.15 K (kcal/mol): -2048.588471724
Atomization free energy at 298.15 K (kcal/mol): -1874.594658731