Molecule SMILES: CC(C)(C#CC#N)C#N
Rotational constants A, B, C (GHz): 3.01801, 0.81411, 0.74581
Dipole moment mu (Debye): 4.9538
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.3033
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1522.4001
Zero-point vibrational energy (Hartree): 0.110805
Internal energy at 0 K (Hartree): -379.673165
Internal energy at 298.15 K (Hartree): -379.663608
Enthalpy at 298.15 K (Hartree): -379.662664
Free energy at 298.15 K (Hartree): -379.707845
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1616.714815109
Atomization energy at 298.15 K (kcal/mol): -1624.0503953191
Atomization enthalpy at 298.15 K (kcal/mol): -1632.347319317
Atomization free energy at 298.15 K (kcal/mol): -1515.6036624301