Molecule SMILES: CC12CN1CC(=C2)C#N
Rotational constants A, B, C (GHz): 4.06647, 1.10231, 0.97096
Dipole moment mu (Debye): 3.9036
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1219.201
Zero-point vibrational energy (Hartree): 0.136759
Internal energy at 0 K (Hartree): -380.875806
Internal energy at 298.15 K (Hartree): -380.867839
Enthalpy at 298.15 K (Hartree): -380.866894
Free energy at 298.15 K (Hartree): -380.908185
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1743.531246464
Atomization energy at 298.15 K (kcal/mol): -1753.6416714721
Atomization enthalpy at 298.15 K (kcal/mol): -1763.123959971
Atomization free energy at 298.15 K (kcal/mol): -1627.605233804