Molecule SMILES: C(C#N)NC(=O)NC=O
Rotational constants A, B, C (GHz): 4.76092, 0.71526, 0.70177
Dipole moment mu (Debye): 5.8807
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1555.1876
Zero-point vibrational energy (Hartree): 0.100114
Internal energy at 0 K (Hartree): -470.063779
Internal energy at 298.15 K (Hartree): -470.054464
Enthalpy at 298.15 K (Hartree): -470.05352
Free energy at 298.15 K (Hartree): -470.099923
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1439.872738765
Atomization energy at 298.15 K (kcal/mol): -1446.469740882
Atomization enthalpy at 298.15 K (kcal/mol): -1454.173668875
Atomization free energy at 298.15 K (kcal/mol): -1345.545585885