Molecule SMILES: c1c(non1)C#CC#N
Rotational constants A, B, C (GHz): 9.94691, 0.67305, 0.63039
Dipole moment mu (Debye): 2.5582
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.3009
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1566.1526
Zero-point vibrational energy (Hartree): 0.05475
Internal energy at 0 K (Hartree): -430.404824
Internal energy at 298.15 K (Hartree): -430.397847
Enthalpy at 298.15 K (Hartree): -430.396903
Free energy at 298.15 K (Hartree): -430.437178
Heat capacity at 298.15 K (cal/mol K): 24.17
Atomization energy at 0 K (kcal/mol): -1163.733638261
Atomization energy at 298.15 K (kcal/mol): -1168.244172953
Atomization enthalpy at 298.15 K (kcal/mol): -1173.576116926
Atomization free energy at 298.15 K (kcal/mol): -1094.026173487