Molecule SMILES: C(CN(C=N)C=O)C#N
Rotational constants A, B, C (GHz): 3.04388, 0.87437, 0.71389
Dipole moment mu (Debye): 4.2955
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1502.0938
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -434.105522
Internal energy at 298.15 K (Hartree): -434.096173
Enthalpy at 298.15 K (Hartree): -434.095229
Free energy at 298.15 K (Hartree): -434.141028
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1602.400079801
Atomization energy at 298.15 K (kcal/mol): -1610.753479609
Atomization enthalpy at 298.15 K (kcal/mol): -1619.643399612
Atomization free energy at 298.15 K (kcal/mol): -1494.557638079