Molecule SMILES: C#CC12CN=C3CC1N23
Rotational constants A, B, C (GHz): 3.94132, 1.54484, 1.24101
Dipole moment mu (Debye): 2.0752
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 971.1437
Zero-point vibrational energy (Hartree): 0.11229
Internal energy at 0 K (Hartree): -379.529654
Internal energy at 298.15 K (Hartree): -379.522706
Enthalpy at 298.15 K (Hartree): -379.521762
Free energy at 298.15 K (Hartree): -379.560701
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1526.66037101
Atomization energy at 298.15 K (kcal/mol): -1535.6331222011
Atomization enthalpy at 298.15 K (kcal/mol): -1543.930046199
Atomization free energy at 298.15 K (kcal/mol): -1423.269478134