Molecule SMILES: NC(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 4.31589, 1.15869, 0.94772
Dipole moment mu (Debye): 4.5702
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1145.6969
Zero-point vibrational energy (Hartree): 0.11953
Internal energy at 0 K (Hartree): -396.022958
Internal energy at 298.15 K (Hartree): -396.01442
Enthalpy at 298.15 K (Hartree): -396.013476
Free energy at 298.15 K (Hartree): -396.056583
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1454.438477673
Atomization energy at 298.15 K (kcal/mol): -1462.411607027
Atomization enthalpy at 298.15 K (kcal/mol): -1470.709158534
Atomization free energy at 298.15 K (kcal/mol): -1354.542809927