Molecule SMILES: N#CC#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.41117, 0.84041, 0.70819
Dipole moment mu (Debye): 4.48
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1472.7213
Zero-point vibrational energy (Hartree): 0.077412
Internal energy at 0 K (Hartree): -394.487532
Internal energy at 298.15 K (Hartree): -394.479298
Enthalpy at 298.15 K (Hartree): -394.478354
Free energy at 298.15 K (Hartree): -394.521181
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1351.966885482
Atomization energy at 298.15 K (kcal/mol): -1357.466374358
Atomization enthalpy at 298.15 K (kcal/mol): -1363.984310341
Atomization free energy at 298.15 K (kcal/mol): -1269.9571067631