Molecule SMILES: CC(C)C1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.40166, 1.47369, 1.07617
Dipole moment mu (Debye): 2.0168
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1209.9817
Zero-point vibrational energy (Hartree): 0.193376
Internal energy at 0 K (Hartree): -404.303364
Internal energy at 298.15 K (Hartree): -404.293807
Enthalpy at 298.15 K (Hartree): -404.292863
Free energy at 298.15 K (Hartree): -404.337357
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -2023.0708182391
Atomization energy at 298.15 K (kcal/mol): -2036.6262676571
Atomization enthalpy at 298.15 K (kcal/mol): -2049.07416369
Atomization free energy at 298.15 K (kcal/mol): -1874.7822839221