Molecule SMILES: CC(=O)NCC(=O)C#N
Rotational constants A, B, C (GHz): 4.36334, 0.75397, 0.65823
Dipole moment mu (Debye): 3.1727
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1604.1804
Zero-point vibrational energy (Hartree): 0.109663
Internal energy at 0 K (Hartree): -453.996836
Internal energy at 298.15 K (Hartree): -453.986888
Enthalpy at 298.15 K (Hartree): -453.985944
Free energy at 298.15 K (Hartree): -454.034645
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1546.469575122
Atomization energy at 298.15 K (kcal/mol): -1553.558544295
Atomization enthalpy at 298.15 K (kcal/mol): -1561.855468293
Atomization free energy at 298.15 K (kcal/mol): -1446.80985076