Molecule SMILES: CC12OC(=O)C3NC1C23
Rotational constants A, B, C (GHz): 2.91782, 1.84589, 1.34942
Dipole moment mu (Debye): 5.2285
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 944.0507
Zero-point vibrational energy (Hartree): 0.125392
Internal energy at 0 K (Hartree): -437.868503
Internal energy at 298.15 K (Hartree): -437.86154
Enthalpy at 298.15 K (Hartree): -437.860595
Free energy at 298.15 K (Hartree): -437.899623
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1614.543633969
Atomization energy at 298.15 K (kcal/mol): -1624.39489776
Atomization enthalpy at 298.15 K (kcal/mol): -1633.284190254
Atomization free energy at 298.15 K (kcal/mol): -1504.3091279391