Molecule SMILES: C(C#N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.63042, 1.67761, 1.10783
Dipole moment mu (Debye): 3.2628
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1008.9889
Zero-point vibrational energy (Hartree): 0.095255
Internal energy at 0 K (Hartree): -394.809857
Internal energy at 298.15 K (Hartree): -394.801793
Enthalpy at 298.15 K (Hartree): -394.800849
Free energy at 298.15 K (Hartree): -394.843483
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1321.058302178
Atomization energy at 298.15 K (kcal/mol): -1327.55176531
Atomization enthalpy at 298.15 K (kcal/mol): -1334.663324807
Atomization free energy at 298.15 K (kcal/mol): -1234.534223713