Molecule SMILES: CC1CCC(O)C11CN1
Rotational constants A, B, C (GHz): 1.94548, 1.64619, 1.41879
Dipole moment mu (Debye): 1.5509
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1104.2454
Zero-point vibrational energy (Hartree): 0.195314
Internal energy at 0 K (Hartree): -404.336192
Internal energy at 298.15 K (Hartree): -404.327117
Enthalpy at 298.15 K (Hartree): -404.326173
Free energy at 298.15 K (Hartree): -404.369718
Heat capacity at 298.15 K (cal/mol K): 35.295
Atomization energy at 0 K (kcal/mol): -2043.670683691
Atomization energy at 298.15 K (kcal/mol): -2057.5285924471
Atomization enthalpy at 298.15 K (kcal/mol): -2069.97648848
Atomization free energy at 298.15 K (kcal/mol): -1895.089102671