Molecule SMILES: CC#CC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.03555, 1.28875, 0.89575
Dipole moment mu (Debye): 3.1918
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1364.9863
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -381.98983
Internal energy at 298.15 K (Hartree): -381.980178
Enthalpy at 298.15 K (Hartree): -381.979234
Free energy at 298.15 K (Hartree): -382.026273
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1814.739712766
Atomization energy at 298.15 K (kcal/mol): -1825.5698905971
Atomization enthalpy at 298.15 K (kcal/mol): -1836.238798615
Atomization free energy at 298.15 K (kcal/mol): -1687.9929349101