Molecule SMILES: CC(C#N)C#CCC#N
Rotational constants A, B, C (GHz): 4.06994, 0.64927, 0.57515
Dipole moment mu (Debye): 0.9305
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1812.0794
Zero-point vibrational energy (Hartree): 0.111032
Internal energy at 0 K (Hartree): -379.666552
Internal energy at 298.15 K (Hartree): -379.656809
Enthalpy at 298.15 K (Hartree): -379.655865
Free energy at 298.15 K (Hartree): -379.704262
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1612.5650980921
Atomization energy at 298.15 K (kcal/mol): -1619.7839616281
Atomization enthalpy at 298.15 K (kcal/mol): -1628.080885626
Atomization free energy at 298.15 K (kcal/mol): -1513.3552976831