Molecule SMILES: CC1CNC1(CN)C#N
Rotational constants A, B, C (GHz): 2.00859, 1.45782, 1.16679
Dipole moment mu (Debye): 4.228
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1188.957
Zero-point vibrational energy (Hartree): 0.171863
Internal energy at 0 K (Hartree): -399.312894
Internal energy at 298.15 K (Hartree): -399.303234
Enthalpy at 298.15 K (Hartree): -399.30229
Free energy at 298.15 K (Hartree): -399.347348
Heat capacity at 298.15 K (cal/mol K): 35.554
Atomization energy at 0 K (kcal/mol): -1868.518489084
Atomization energy at 298.15 K (kcal/mol): -1880.231572078
Atomization enthalpy at 298.15 K (kcal/mol): -1891.493476101
Atomization free energy at 298.15 K (kcal/mol): -1733.5300080221