Molecule SMILES: CC1(C#N)C(N)C2CN12
Rotational constants A, B, C (GHz): 2.40868, 1.46347, 1.32202
Dipole moment mu (Debye): 4.8858
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1065.2286
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -398.087131
Internal energy at 298.15 K (Hartree): -398.078414
Enthalpy at 298.15 K (Hartree): -398.07747
Free energy at 298.15 K (Hartree): -398.120035
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -1727.192794631
Atomization energy at 298.15 K (kcal/mol): -1737.720513124
Atomization enthalpy at 298.15 K (kcal/mol): -1747.796425137
Atomization free energy at 298.15 K (kcal/mol): -1604.602636391