Molecule SMILES: C1C(CN1CC#N)C#N
Rotational constants A, B, C (GHz): 5.36848, 0.75873, 0.7162
Dipole moment mu (Debye): 2.8383
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1503.2714
Zero-point vibrational energy (Hartree): 0.124851
Internal energy at 0 K (Hartree): -396.924223
Internal energy at 298.15 K (Hartree): -396.915717
Enthalpy at 298.15 K (Hartree): -396.914773
Free energy at 298.15 K (Hartree): -396.958375
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1625.309178373
Atomization energy at 298.15 K (kcal/mol): -1634.192195777
Atomization enthalpy at 298.15 K (kcal/mol): -1643.08211578
Atomization free energy at 298.15 K (kcal/mol): -1516.873113137