Molecule SMILES: NC(CC#N)CN1CC1
Rotational constants A, B, C (GHz): 4.68077, 0.69012, 0.67415
Dipole moment mu (Debye): 5.8411
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1695.2089
Zero-point vibrational energy (Hartree): 0.17103
Internal energy at 0 K (Hartree): -399.303106
Internal energy at 298.15 K (Hartree): -399.293373
Enthalpy at 298.15 K (Hartree): -399.292429
Free energy at 298.15 K (Hartree): -399.33852
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1862.376430992
Atomization energy at 298.15 K (kcal/mol): -1874.043705829
Atomization enthalpy at 298.15 K (kcal/mol): -1885.305609852
Atomization free energy at 298.15 K (kcal/mol): -1727.99035857