Molecule SMILES: CC12CN1C(=NC2)C#N
Rotational constants A, B, C (GHz): 3.92399, 1.20278, 1.05547
Dipole moment mu (Debye): 5.5021
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1140.2241
Zero-point vibrational energy (Hartree): 0.125089
Internal energy at 0 K (Hartree): -396.92738
Internal energy at 298.15 K (Hartree): -396.91957
Enthalpy at 298.15 K (Hartree): -396.918626
Free energy at 298.15 K (Hartree): -396.959616
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1627.290224286
Atomization energy at 298.15 K (kcal/mol): -1636.6099879541
Atomization enthalpy at 298.15 K (kcal/mol): -1645.499907957
Atomization free energy at 298.15 K (kcal/mol): -1517.651851806