Molecule SMILES: CC(=O)C1(CN1)C(=O)C
Rotational constants A, B, C (GHz): 2.3003, 1.49162, 1.1093
Dipole moment mu (Debye): 3.9416
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1151.3376
Zero-point vibrational energy (Hartree): 0.144189
Internal energy at 0 K (Hartree): -439.09395
Internal energy at 298.15 K (Hartree): -439.084103
Enthalpy at 298.15 K (Hartree): -439.083159
Free energy at 298.15 K (Hartree): -439.129343
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1755.6710355781
Atomization energy at 298.15 K (kcal/mol): -1765.489668901
Atomization enthalpy at 298.15 K (kcal/mol): -1775.565580914
Atomization free energy at 298.15 K (kcal/mol): -1634.746913733