Molecule SMILES: CC1(CC1)NCC#N
Rotational constants A, B, C (GHz): 4.83619, 1.0385, 0.9646
Dipole moment mu (Debye): 4.2512
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1230.337
Zero-point vibrational energy (Hartree): 0.153267
Internal energy at 0 K (Hartree): -343.972273
Internal energy at 298.15 K (Hartree): -343.963606
Enthalpy at 298.15 K (Hartree): -343.962662
Free energy at 298.15 K (Hartree): -344.005844
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1707.570588201
Atomization energy at 298.15 K (kcal/mol): -1718.1296821441
Atomization enthalpy at 298.15 K (kcal/mol): -1728.206221666
Atomization free energy at 298.15 K (kcal/mol): -1588.1487229021