Molecule SMILES: CC(CC#N)(C#N)C#N
Rotational constants A, B, C (GHz): 2.39837, 1.25167, 1.03839
Dipole moment mu (Debye): 3.1603
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.3495
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1157.3369
Zero-point vibrational energy (Hartree): 0.099416
Internal energy at 0 K (Hartree): -395.759801
Internal energy at 298.15 K (Hartree): -395.750565
Enthalpy at 298.15 K (Hartree): -395.74962
Free energy at 298.15 K (Hartree): -395.794074
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1522.475513489
Atomization energy at 298.15 K (kcal/mol): -1529.123343835
Atomization enthalpy at 298.15 K (kcal/mol): -1536.826644319
Atomization free energy at 298.15 K (kcal/mol): -1427.4863386141