Molecule SMILES: NC1C2(N)CCC12C#N
Rotational constants A, B, C (GHz): 2.14565, 1.41401, 1.30789
Dipole moment mu (Debye): 5.2187
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1105.2847
Zero-point vibrational energy (Hartree): 0.148808
Internal energy at 0 K (Hartree): -398.10623
Internal energy at 298.15 K (Hartree): -398.097301
Enthalpy at 298.15 K (Hartree): -398.096357
Free energy at 298.15 K (Hartree): -398.139377
Heat capacity at 298.15 K (cal/mol K): 34.017
Atomization energy at 0 K (kcal/mol): -1739.177589022
Atomization energy at 298.15 K (kcal/mol): -1749.5722756071
Atomization enthalpy at 298.15 K (kcal/mol): -1759.64818762
Atomization free energy at 298.15 K (kcal/mol): -1616.739915469