Molecule SMILES: CC12CN1C(C#N)C2N
Rotational constants A, B, C (GHz): 2.9872, 1.37583, 1.13499
Dipole moment mu (Debye): 3.216
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1113.0152
Zero-point vibrational energy (Hartree): 0.147977
Internal energy at 0 K (Hartree): -398.095943
Internal energy at 298.15 K (Hartree): -398.087116
Enthalpy at 298.15 K (Hartree): -398.086172
Free energy at 298.15 K (Hartree): -398.129158
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1732.722403939
Atomization energy at 298.15 K (kcal/mol): -1743.181096442
Atomization enthalpy at 298.15 K (kcal/mol): -1753.257008455
Atomization free energy at 298.15 K (kcal/mol): -1610.3274009981