Molecule SMILES: CC1NCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.93687, 1.5436, 1.28364
Dipole moment mu (Debye): 4.834
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1086.1468
Zero-point vibrational energy (Hartree): 0.124325
Internal energy at 0 K (Hartree): -396.927553
Internal energy at 298.15 K (Hartree): -396.918775
Enthalpy at 298.15 K (Hartree): -396.917831
Free energy at 298.15 K (Hartree): -396.961089
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1627.398783343
Atomization energy at 298.15 K (kcal/mol): -1636.111118299
Atomization enthalpy at 298.15 K (kcal/mol): -1645.001038302
Atomization free energy at 298.15 K (kcal/mol): -1518.5761725631