Molecule SMILES: OC12CC(=O)C3C1NC23
Rotational constants A, B, C (GHz): 3.27542, 1.64057, 1.2547
Dipole moment mu (Debye): 2.3447
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 963.7457
Zero-point vibrational energy (Hartree): 0.125724
Internal energy at 0 K (Hartree): -437.841939
Internal energy at 298.15 K (Hartree): -437.835247
Enthalpy at 298.15 K (Hartree): -437.834303
Free energy at 298.15 K (Hartree): -437.872834
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1597.8744848931
Atomization energy at 298.15 K (kcal/mol): -1607.895803623
Atomization enthalpy at 298.15 K (kcal/mol): -1616.785723626
Atomization free energy at 298.15 K (kcal/mol): -1487.4987893381