Molecule SMILES: CCC(CN)(NC)C#N
Rotational constants A, B, C (GHz): 1.68823, 1.52307, 1.07152
Dipole moment mu (Debye): 4.5587
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1284.8793
Zero-point vibrational energy (Hartree): 0.193475
Internal energy at 0 K (Hartree): -400.525344
Internal energy at 298.15 K (Hartree): -400.514247
Enthalpy at 298.15 K (Hartree): -400.513303
Free energy at 298.15 K (Hartree): -400.561268
Heat capacity at 298.15 K (cal/mol K): 39.978
Atomization energy at 0 K (kcal/mol): -2001.49015622
Atomization energy at 298.15 K (kcal/mol): -2014.0786142691
Atomization enthalpy at 298.15 K (kcal/mol): -2026.526510302
Atomization free energy at 298.15 K (kcal/mol): -1854.053151616