Molecule SMILES: NC(C#N)C1CCCC1
Rotational constants A, B, C (GHz): 2.91039, 1.08382, 0.83048
Dipole moment mu (Debye): 4.7554
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1396.667
Zero-point vibrational energy (Hartree): 0.184687
Internal energy at 0 K (Hartree): -383.295072
Internal energy at 298.15 K (Hartree): -383.285676
Enthalpy at 298.15 K (Hartree): -383.284731
Free energy at 298.15 K (Hartree): -383.330525
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -2005.93919503
Atomization energy at 298.15 K (kcal/mol): -2018.7071206531
Atomization enthalpy at 298.15 K (kcal/mol): -2030.561393172
Atomization free energy at 298.15 K (kcal/mol): -1865.200221492