Molecule SMILES: CC1(CC(N1)C#N)C#N
Rotational constants A, B, C (GHz): 3.28236, 1.03791, 0.90189
Dipole moment mu (Debye): 5.9002
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1277.623
Zero-point vibrational energy (Hartree): 0.124321
Internal energy at 0 K (Hartree): -396.931747
Internal energy at 298.15 K (Hartree): -396.923096
Enthalpy at 298.15 K (Hartree): -396.922152
Free energy at 298.15 K (Hartree): -396.965295
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1630.030556089
Atomization energy at 298.15 K (kcal/mol): -1638.822584688
Atomization enthalpy at 298.15 K (kcal/mol): -1647.712504691
Atomization free energy at 298.15 K (kcal/mol): -1521.2154754171