Molecule SMILES: CC1CC(C)(O)C11CN1
Rotational constants A, B, C (GHz): 2.13415, 1.5453, 1.22693
Dipole moment mu (Debye): 1.7635
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1166.9507
Zero-point vibrational energy (Hartree): 0.192555
Internal energy at 0 K (Hartree): -404.319173
Internal energy at 298.15 K (Hartree): -404.309414
Enthalpy at 298.15 K (Hartree): -404.30847
Free energy at 298.15 K (Hartree): -404.353045
Heat capacity at 298.15 K (cal/mol K): 37.671
Atomization energy at 0 K (kcal/mol): -2032.99110802
Atomization energy at 298.15 K (kcal/mol): -2046.4198006201
Atomization enthalpy at 298.15 K (kcal/mol): -2058.867696653
Atomization free energy at 298.15 K (kcal/mol): -1884.6266451141