Molecule SMILES: CCC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.27703, 0.72829, 0.61337
Dipole moment mu (Debye): 4.9405
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1725.2963
Zero-point vibrational energy (Hartree): 0.111528
Internal energy at 0 K (Hartree): -379.67167
Internal energy at 298.15 K (Hartree): -379.662196
Enthalpy at 298.15 K (Hartree): -379.661252
Free energy at 298.15 K (Hartree): -379.706936
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1615.776689154
Atomization energy at 298.15 K (kcal/mol): -1623.1643526111
Atomization enthalpy at 298.15 K (kcal/mol): -1631.461276609
Atomization free energy at 298.15 K (kcal/mol): -1515.033256749