Molecule SMILES: CC1(N)C2NCC12C#N
Rotational constants A, B, C (GHz): 2.24818, 1.67768, 1.18634
Dipole moment mu (Debye): 4.0128
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1082.3361
Zero-point vibrational energy (Hartree): 0.148134
Internal energy at 0 K (Hartree): -398.087982
Internal energy at 298.15 K (Hartree): -398.079146
Enthalpy at 298.15 K (Hartree): -398.078202
Free energy at 298.15 K (Hartree): -398.120963
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1727.72680479
Atomization energy at 298.15 K (kcal/mol): -1738.179849712
Atomization enthalpy at 298.15 K (kcal/mol): -1748.255761725
Atomization free energy at 298.15 K (kcal/mol): -1605.184964743