Molecule SMILES: CC(O)(C#N)C(N)CO
Rotational constants A, B, C (GHz): 2.15284, 1.2747, 0.97659
Dipole moment mu (Debye): 3.0546
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1263.465
Zero-point vibrational energy (Hartree): 0.156901
Internal energy at 0 K (Hartree): -456.340189
Internal energy at 298.15 K (Hartree): -456.329503
Enthalpy at 298.15 K (Hartree): -456.328559
Free energy at 298.15 K (Hartree): -456.375369
Heat capacity at 298.15 K (cal/mol K): 38.758
Atomization energy at 0 K (kcal/mol): -1761.2414329711
Atomization energy at 298.15 K (kcal/mol): -1771.421511478
Atomization enthalpy at 298.15 K (kcal/mol): -1782.090419496
Atomization free energy at 298.15 K (kcal/mol): -1633.190063904