Molecule SMILES: CC(=O)C12NC1CC2=O
Rotational constants A, B, C (GHz): 2.55314, 1.61603, 1.10081
Dipole moment mu (Debye): 2.2793
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1078.3835
Zero-point vibrational energy (Hartree): 0.122374
Internal energy at 0 K (Hartree): -437.879523
Internal energy at 298.15 K (Hartree): -437.871
Enthalpy at 298.15 K (Hartree): -437.870056
Free energy at 298.15 K (Hartree): -437.913204
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1621.4587831491
Atomization energy at 298.15 K (kcal/mol): -1630.3311329
Atomization enthalpy at 298.15 K (kcal/mol): -1639.221052903
Atomization free energy at 298.15 K (kcal/mol): -1512.831327668