Molecule SMILES: CC(N=CNC=O)C#N
Rotational constants A, B, C (GHz): 3.00255, 0.86114, 0.70005
Dipole moment mu (Debye): 5.2978
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1555.8745
Zero-point vibrational energy (Hartree): 0.123258
Internal energy at 0 K (Hartree): -434.109927
Internal energy at 298.15 K (Hartree): -434.10045
Enthalpy at 298.15 K (Hartree): -434.099506
Free energy at 298.15 K (Hartree): -434.145257
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1605.164256946
Atomization energy at 298.15 K (kcal/mol): -1613.4373356021
Atomization enthalpy at 298.15 K (kcal/mol): -1622.327255605
Atomization free energy at 298.15 K (kcal/mol): -1497.21137364