Molecule SMILES: CN1CC2(C#N)C(N)C12
Rotational constants A, B, C (GHz): 3.02737, 1.27692, 1.05646
Dipole moment mu (Debye): 4.83
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1168.8373
Zero-point vibrational energy (Hartree): 0.148298
Internal energy at 0 K (Hartree): -398.086577
Internal energy at 298.15 K (Hartree): -398.07784
Enthalpy at 298.15 K (Hartree): -398.076895
Free energy at 298.15 K (Hartree): -398.119632
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1726.845154645
Atomization energy at 298.15 K (kcal/mol): -1737.360322958
Atomization enthalpy at 298.15 K (kcal/mol): -1747.435607462
Atomization free energy at 298.15 K (kcal/mol): -1604.3497502641