Molecule SMILES: O=CCNC(C=O)C#N
Rotational constants A, B, C (GHz): 2.62691, 0.83215, 0.66019
Dipole moment mu (Debye): 1.7514
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1582.2578
Zero-point vibrational energy (Hartree): 0.109238
Internal energy at 0 K (Hartree): -453.941936
Internal energy at 298.15 K (Hartree): -453.932113
Enthalpy at 298.15 K (Hartree): -453.931169
Free energy at 298.15 K (Hartree): -453.979161
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1512.019331022
Atomization energy at 298.15 K (kcal/mol): -1519.1867388201
Atomization enthalpy at 298.15 K (kcal/mol): -1527.483662818
Atomization free energy at 298.15 K (kcal/mol): -1411.993141404