Molecule SMILES: N#CC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 2.26272, 1.65008, 1.22569
Dipole moment mu (Debye): 3.1615
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1005.0235
Zero-point vibrational energy (Hartree): 0.090437
Internal energy at 0 K (Hartree): -411.805038
Internal energy at 298.15 K (Hartree): -411.797249
Enthalpy at 298.15 K (Hartree): -411.796305
Free energy at 298.15 K (Hartree): -411.837718
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1402.257966778
Atomization energy at 298.15 K (kcal/mol): -1408.9246223941
Atomization enthalpy at 298.15 K (kcal/mol): -1416.035554382
Atomization free energy at 298.15 K (kcal/mol): -1312.646544033