Molecule SMILES: C1CNCC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.20845, 1.535, 1.17849
Dipole moment mu (Debye): 4.0815
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1082.5101
Zero-point vibrational energy (Hartree): 0.126425
Internal energy at 0 K (Hartree): -396.949802
Internal energy at 298.15 K (Hartree): -396.941451
Enthalpy at 298.15 K (Hartree): -396.940507
Free energy at 298.15 K (Hartree): -396.983791
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1641.360231084
Atomization energy at 298.15 K (kcal/mol): -1650.340512383
Atomization enthalpy at 298.15 K (kcal/mol): -1659.230432386
Atomization free energy at 298.15 K (kcal/mol): -1532.821881881