Molecule SMILES: N#CC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.20518, 1.81923, 1.21548
Dipole moment mu (Debye): 8.0776
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 999.8952
Zero-point vibrational energy (Hartree): 0.102077
Internal energy at 0 K (Hartree): -395.693159
Internal energy at 298.15 K (Hartree): -395.685595
Enthalpy at 298.15 K (Hartree): -395.68465
Free energy at 298.15 K (Hartree): -395.725588
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1480.657058711
Atomization energy at 298.15 K (kcal/mol): -1488.354084105
Atomization enthalpy at 298.15 K (kcal/mol): -1496.057384589
Atomization free energy at 298.15 K (kcal/mol): -1384.51075724