Molecule SMILES: C(C#N)NC(C=O)C=O
Rotational constants A, B, C (GHz): 3.09814, 0.83375, 0.69433
Dipole moment mu (Debye): 2.9991
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1519.1734
Zero-point vibrational energy (Hartree): 0.109539
Internal energy at 0 K (Hartree): -453.949168
Internal energy at 298.15 K (Hartree): -453.939533
Enthalpy at 298.15 K (Hartree): -453.938589
Free energy at 298.15 K (Hartree): -453.985505
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1516.55747611
Atomization energy at 298.15 K (kcal/mol): -1523.8428556
Atomization enthalpy at 298.15 K (kcal/mol): -1532.139779598
Atomization free energy at 298.15 K (kcal/mol): -1415.9740585