Molecule SMILES: CNC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.14106, 1.19684, 0.9479
Dipole moment mu (Debye): 2.5112
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1271.0318
Zero-point vibrational energy (Hartree): 0.123379
Internal energy at 0 K (Hartree): -434.064955
Internal energy at 298.15 K (Hartree): -434.055104
Enthalpy at 298.15 K (Hartree): -434.05416
Free energy at 298.15 K (Hartree): -434.100765
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1576.943922198
Atomization energy at 298.15 K (kcal/mol): -1584.982312488
Atomization enthalpy at 298.15 K (kcal/mol): -1593.8722324911
Atomization free energy at 298.15 K (kcal/mol): -1469.292243212