Molecule SMILES: CC(C#N)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.01105, 1.46164, 1.2531
Dipole moment mu (Debye): 4.4399
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.318
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1118.5882
Zero-point vibrational energy (Hartree): 0.134922
Internal energy at 0 K (Hartree): -380.879906
Internal energy at 298.15 K (Hartree): -380.870708
Enthalpy at 298.15 K (Hartree): -380.869764
Free energy at 298.15 K (Hartree): -380.913842
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1746.104033364
Atomization energy at 298.15 K (kcal/mol): -1755.441994793
Atomization enthalpy at 298.15 K (kcal/mol): -1764.924910801
Atomization free energy at 298.15 K (kcal/mol): -1631.155052217