Molecule SMILES: CC(C#N)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.73001, 1.34455, 1.02329
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1143.01
Zero-point vibrational energy (Hartree): 0.123925
Internal energy at 0 K (Hartree): -396.92735
Internal energy at 298.15 K (Hartree): -396.918392
Enthalpy at 298.15 K (Hartree): -396.917448
Free energy at 298.15 K (Hartree): -396.961278
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1627.271399016
Atomization energy at 298.15 K (kcal/mol): -1635.870782352
Atomization enthalpy at 298.15 K (kcal/mol): -1644.760702355
Atomization free energy at 298.15 K (kcal/mol): -1518.694771764