Molecule SMILES: N=C1NC2CNC12C#N
Rotational constants A, B, C (GHz): 2.21043, 1.82761, 1.27492
Dipole moment mu (Debye): 5.918
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 999.7495
Zero-point vibrational energy (Hartree): 0.114122
Internal energy at 0 K (Hartree): -412.952477
Internal energy at 298.15 K (Hartree): -412.94479
Enthalpy at 298.15 K (Hartree): -412.943846
Free energy at 298.15 K (Hartree): -412.984666
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1494.434646315
Atomization energy at 298.15 K (kcal/mol): -1502.942413337
Atomization enthalpy at 298.15 K (kcal/mol): -1511.239337335
Atomization free energy at 298.15 K (kcal/mol): -1391.144154879