Molecule SMILES: CN1CC2(C1)NC2C#N
Rotational constants A, B, C (GHz): 3.77198, 0.99621, 0.88064
Dipole moment mu (Debye): 5.0802
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1338.9468
Zero-point vibrational energy (Hartree): 0.147534
Internal energy at 0 K (Hartree): -398.082556
Internal energy at 298.15 K (Hartree): -398.073926
Enthalpy at 298.15 K (Hartree): -398.072982
Free energy at 298.15 K (Hartree): -398.116126
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1724.321940956
Atomization energy at 298.15 K (kcal/mol): -1734.904252732
Atomization enthalpy at 298.15 K (kcal/mol): -1744.980164745
Atomization free energy at 298.15 K (kcal/mol): -1602.14970371