Molecule SMILES: CC(C#N)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.98204, 1.08573, 0.92874
Dipole moment mu (Debye): 5.9707
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1270.0277
Zero-point vibrational energy (Hartree): 0.123059
Internal energy at 0 K (Hartree): -434.107077
Internal energy at 298.15 K (Hartree): -434.097381
Enthalpy at 298.15 K (Hartree): -434.096437
Free energy at 298.15 K (Hartree): -434.142222
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1603.375856296
Atomization energy at 298.15 K (kcal/mol): -1611.511510481
Atomization enthalpy at 298.15 K (kcal/mol): -1620.401430484
Atomization free energy at 298.15 K (kcal/mol): -1495.306883825