Molecule SMILES: OC1(C=CNC1=N)C#N
Rotational constants A, B, C (GHz): 2.39757, 1.61868, 1.36161
Dipole moment mu (Debye): 6.1022
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 978.5951
Zero-point vibrational energy (Hartree): 0.100373
Internal energy at 0 K (Hartree): -432.875495
Internal energy at 298.15 K (Hartree): -432.866967
Enthalpy at 298.15 K (Hartree): -432.866022
Free energy at 298.15 K (Hartree): -432.908908
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1458.398686972
Atomization energy at 298.15 K (kcal/mol): -1465.4901661811
Atomization enthalpy at 298.15 K (kcal/mol): -1473.193466665
Atomization free energy at 298.15 K (kcal/mol): -1362.6138306851