Molecule SMILES: CCC(C)(C#N)C#CC
Rotational constants A, B, C (GHz): 2.33987, 0.95608, 0.84298
Dipole moment mu (Debye): 4.105
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1527.9963
Zero-point vibrational energy (Hartree): 0.167715
Internal energy at 0 K (Hartree): -366.012227
Internal energy at 298.15 K (Hartree): -366.001027
Enthalpy at 298.15 K (Hartree): -366.000083
Free energy at 298.15 K (Hartree): -366.049891
Heat capacity at 298.15 K (cal/mol K): 38.785
Atomization energy at 0 K (kcal/mol): -1977.398203183
Atomization energy at 298.15 K (kcal/mol): -1988.1461773351
Atomization enthalpy at 298.15 K (kcal/mol): -1999.408081358
Atomization free energy at 298.15 K (kcal/mol): -1845.0402398491