Molecule SMILES: NC1C(CC#N)C1C#N
Rotational constants A, B, C (GHz): 2.40005, 1.17967, 0.94784
Dipole moment mu (Debye): 5.4368
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1245.588
Zero-point vibrational energy (Hartree): 0.124671
Internal energy at 0 K (Hartree): -396.935095
Internal energy at 298.15 K (Hartree): -396.925986
Enthalpy at 298.15 K (Hartree): -396.925042
Free energy at 298.15 K (Hartree): -396.969814
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1632.131456221
Atomization energy at 298.15 K (kcal/mol): -1640.6360856981
Atomization enthalpy at 298.15 K (kcal/mol): -1649.526005701
Atomization free energy at 298.15 K (kcal/mol): -1524.051188588