Molecule SMILES: C#CC12CN1C(C2)C#N
Rotational constants A, B, C (GHz): 3.33405, 1.1397, 0.99505
Dipole moment mu (Debye): 4.7755
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1183.5463
Zero-point vibrational energy (Hartree): 0.111924
Internal energy at 0 K (Hartree): -379.598238
Internal energy at 298.15 K (Hartree): -379.590286
Enthalpy at 298.15 K (Hartree): -379.589342
Free energy at 298.15 K (Hartree): -379.630874
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1569.697448266
Atomization energy at 298.15 K (kcal/mol): -1578.0401804211
Atomization enthalpy at 298.15 K (kcal/mol): -1586.337104419
Atomization free energy at 298.15 K (kcal/mol): -1467.303667191