Molecule SMILES: C(C#N)C(=O)CNC=O
Rotational constants A, B, C (GHz): 6.89923, 0.63362, 0.58569
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1747.015
Zero-point vibrational energy (Hartree): 0.110358
Internal energy at 0 K (Hartree): -453.996226
Internal energy at 298.15 K (Hartree): -453.98661
Enthalpy at 298.15 K (Hartree): -453.985666
Free energy at 298.15 K (Hartree): -454.03385
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1546.086794632
Atomization energy at 298.15 K (kcal/mol): -1553.384096793
Atomization enthalpy at 298.15 K (kcal/mol): -1561.681020791
Atomization free energy at 298.15 K (kcal/mol): -1446.310981105