Molecule SMILES: NC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.71583, 1.89415, 1.33446
Dipole moment mu (Debye): 4.2437
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 904.8852
Zero-point vibrational energy (Hartree): 0.095717
Internal energy at 0 K (Hartree): -357.645868
Internal energy at 298.15 K (Hartree): -357.638057
Enthalpy at 298.15 K (Hartree): -357.637113
Free energy at 298.15 K (Hartree): -357.677969
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1354.82958154
Atomization energy at 298.15 K (kcal/mol): -1361.482431958
Atomization enthalpy at 298.15 K (kcal/mol): -1368.593991455
Atomization free energy at 298.15 K (kcal/mol): -1267.604575522