Molecule SMILES: CCNC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.32367, 1.0672, 0.81216
Dipole moment mu (Debye): 3.0092
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1444.0595
Zero-point vibrational energy (Hartree): 0.146557
Internal energy at 0 K (Hartree): -435.302051
Internal energy at 298.15 K (Hartree): -435.291728
Enthalpy at 298.15 K (Hartree): -435.290783
Free energy at 298.15 K (Hartree): -435.338382
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -1725.381176148
Atomization energy at 298.15 K (kcal/mol): -1734.900487678
Atomization enthalpy at 298.15 K (kcal/mol): -1744.975772182
Atomization free energy at 298.15 K (kcal/mol): -1604.685467579