Molecule SMILES: CN1CC1CNCC#N
Rotational constants A, B, C (GHz): 4.24526, 0.65782, 0.61228
Dipole moment mu (Debye): 4.5731
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1809.4354
Zero-point vibrational energy (Hartree): 0.170408
Internal energy at 0 K (Hartree): -399.289509
Internal energy at 298.15 K (Hartree): -399.279635
Enthalpy at 298.15 K (Hartree): -399.27869
Free energy at 298.15 K (Hartree): -399.325454
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1853.844191119
Atomization energy at 298.15 K (kcal/mol): -1865.422987187
Atomization enthalpy at 298.15 K (kcal/mol): -1876.684263701
Atomization free energy at 298.15 K (kcal/mol): -1719.791325976