Molecule SMILES: CNCC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.41946, 1.14935, 0.81179
Dipole moment mu (Debye): 0.9095
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1388.5052
Zero-point vibrational energy (Hartree): 0.147034
Internal energy at 0 K (Hartree): -435.300719
Internal energy at 298.15 K (Hartree): -435.290486
Enthalpy at 298.15 K (Hartree): -435.289542
Free energy at 298.15 K (Hartree): -435.33724
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1724.54533416
Atomization energy at 298.15 K (kcal/mol): -1734.1211215
Atomization enthalpy at 298.15 K (kcal/mol): -1744.197033513
Atomization free energy at 298.15 K (kcal/mol): -1603.968852301