Molecule SMILES: CC1CN1C(C#N)C#N
Rotational constants A, B, C (GHz): 2.18361, 1.41325, 0.94381
Dipole moment mu (Debye): 5.4391
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1221.176
Zero-point vibrational energy (Hartree): 0.122967
Internal energy at 0 K (Hartree): -396.906635
Internal energy at 298.15 K (Hartree): -396.897547
Enthalpy at 298.15 K (Hartree): -396.896603
Free energy at 298.15 K (Hartree): -396.941081
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1614.272550081
Atomization energy at 298.15 K (kcal/mol): -1622.790357247
Atomization enthalpy at 298.15 K (kcal/mol): -1631.68027725
Atomization free energy at 298.15 K (kcal/mol): -1506.020972491