Molecule SMILES: CC1NC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.29439, 1.4666, 1.03506
Dipole moment mu (Debye): 4.6899
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1171.5475
Zero-point vibrational energy (Hartree): 0.134912
Internal energy at 0 K (Hartree): -380.826115
Internal energy at 298.15 K (Hartree): -380.817078
Enthalpy at 298.15 K (Hartree): -380.816134
Free energy at 298.15 K (Hartree): -380.860087
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1712.349696745
Atomization energy at 298.15 K (kcal/mol): -1721.788687123
Atomization enthalpy at 298.15 K (kcal/mol): -1731.271603131
Atomization free energy at 298.15 K (kcal/mol): -1597.4233059221