Molecule SMILES: NC(C#N)C12CC1CN2
Rotational constants A, B, C (GHz): 2.89805, 1.30228, 1.06836
Dipole moment mu (Debye): 2.6818
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1158.2203
Zero-point vibrational energy (Hartree): 0.149155
Internal energy at 0 K (Hartree): -398.086771
Internal energy at 298.15 K (Hartree): -398.078223
Enthalpy at 298.15 K (Hartree): -398.077279
Free energy at 298.15 K (Hartree): -398.120145
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1726.966891391
Atomization energy at 298.15 K (kcal/mol): -1737.600658905
Atomization enthalpy at 298.15 K (kcal/mol): -1747.676570918
Atomization free energy at 298.15 K (kcal/mol): -1604.671662381