Molecule SMILES: NC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 4.40576, 1.31659, 1.26292
Dipole moment mu (Debye): 4.6259
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 979.2627
Zero-point vibrational energy (Hartree): 0.106237
Internal energy at 0 K (Hartree): -341.543769
Internal energy at 298.15 K (Hartree): -341.535701
Enthalpy at 298.15 K (Hartree): -341.534756
Free energy at 298.15 K (Hartree): -341.575953
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1439.365711493
Atomization energy at 298.15 K (kcal/mol): -1446.7464723511
Atomization enthalpy at 298.15 K (kcal/mol): -1454.450400344
Atomization free energy at 298.15 K (kcal/mol): -1345.8154147551