Molecule SMILES: CCC1NCC1(N)C#N
Rotational constants A, B, C (GHz): 2.51609, 1.12117, 1.01432
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1303.3193
Zero-point vibrational energy (Hartree): 0.171423
Internal energy at 0 K (Hartree): -399.315147
Internal energy at 298.15 K (Hartree): -399.305517
Enthalpy at 298.15 K (Hartree): -399.304572
Free energy at 298.15 K (Hartree): -399.349632
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1869.9322668611
Atomization energy at 298.15 K (kcal/mol): -1881.6641751251
Atomization enthalpy at 298.15 K (kcal/mol): -1892.925451639
Atomization free energy at 298.15 K (kcal/mol): -1734.963238578