Molecule SMILES: N#CC1NC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.75659, 0.97677, 0.88486
Dipole moment mu (Debye): 2.0303
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1239.9189
Zero-point vibrational energy (Hartree): 0.102353
Internal energy at 0 K (Hartree): -395.742824
Internal energy at 298.15 K (Hartree): -395.734954
Enthalpy at 298.15 K (Hartree): -395.73401
Free energy at 298.15 K (Hartree): -395.775965
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1511.822293196
Atomization energy at 298.15 K (kcal/mol): -1519.3273008361
Atomization enthalpy at 298.15 K (kcal/mol): -1527.031228829
Atomization free energy at 298.15 K (kcal/mol): -1416.122778133