Molecule SMILES: NC1CC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.51878, 1.3909, 1.01937
Dipole moment mu (Debye): 6.4504
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1149.5008
Zero-point vibrational energy (Hartree): 0.125346
Internal energy at 0 K (Hartree): -396.937841
Internal energy at 298.15 K (Hartree): -396.92921
Enthalpy at 298.15 K (Hartree): -396.928265
Free energy at 298.15 K (Hartree): -396.971403
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1633.854595935
Atomization energy at 298.15 K (kcal/mol): -1642.6591747141
Atomization enthalpy at 298.15 K (kcal/mol): -1651.548467208
Atomization free energy at 298.15 K (kcal/mol): -1525.048300389