Molecule SMILES: NC1C(C#N)C1N1CC1
Rotational constants A, B, C (GHz): 2.30577, 1.39382, 1.07867
Dipole moment mu (Debye): 5.5363
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1176.1782
Zero-point vibrational energy (Hartree): 0.147891
Internal energy at 0 K (Hartree): -398.082446
Internal energy at 298.15 K (Hartree): -398.073474
Enthalpy at 298.15 K (Hartree): -398.07253
Free energy at 298.15 K (Hartree): -398.116634
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1724.252914966
Atomization energy at 298.15 K (kcal/mol): -1734.620618664
Atomization enthalpy at 298.15 K (kcal/mol): -1744.696530677
Atomization free energy at 298.15 K (kcal/mol): -1602.468478282