Molecule SMILES: CC(C#N)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.13838, 1.41398, 0.88396
Dipole moment mu (Debye): 6.0411
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1243.168
Zero-point vibrational energy (Hartree): 0.11028
Internal energy at 0 K (Hartree): -379.657563
Internal energy at 298.15 K (Hartree): -379.648032
Enthalpy at 298.15 K (Hartree): -379.647087
Free energy at 298.15 K (Hartree): -379.692281
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1606.924419691
Atomization energy at 298.15 K (kcal/mol): -1614.2763151351
Atomization enthalpy at 298.15 K (kcal/mol): -1622.572611624
Atomization free energy at 298.15 K (kcal/mol): -1505.837112354