Molecule SMILES: CC#CC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.03796, 1.22842, 1.07517
Dipole moment mu (Debye): 4.8986
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1179.0254
Zero-point vibrational energy (Hartree): 0.128279
Internal energy at 0 K (Hartree): -342.765902
Internal energy at 298.15 K (Hartree): -342.75618
Enthalpy at 298.15 K (Hartree): -342.755236
Free energy at 298.15 K (Hartree): -342.801382
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1578.413548276
Atomization energy at 298.15 K (kcal/mol): -1586.533514736
Atomization enthalpy at 298.15 K (kcal/mol): -1595.424062248
Atomization free energy at 298.15 K (kcal/mol): -1473.5605594301