Molecule SMILES: NC(C#N)C12CN1CC2
Rotational constants A, B, C (GHz): 2.9403, 1.31879, 1.05015
Dipole moment mu (Debye): 4.0297
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1162.1449
Zero-point vibrational energy (Hartree): 0.148855
Internal energy at 0 K (Hartree): -398.084741
Internal energy at 298.15 K (Hartree): -398.076174
Enthalpy at 298.15 K (Hartree): -398.07523
Free energy at 298.15 K (Hartree): -398.118222
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1725.693048121
Atomization energy at 298.15 K (kcal/mol): -1736.314892964
Atomization enthalpy at 298.15 K (kcal/mol): -1746.390804977
Atomization free energy at 298.15 K (kcal/mol): -1603.464962574