Molecule SMILES: NCC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.39068, 0.72889, 0.61621
Dipole moment mu (Debye): 3.7349
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1721.5052
Zero-point vibrational energy (Hartree): 0.111117
Internal energy at 0 K (Hartree): -379.615824
Internal energy at 298.15 K (Hartree): -379.606112
Enthalpy at 298.15 K (Hartree): -379.605168
Free energy at 298.15 K (Hartree): -379.651042
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -1580.73282154
Atomization energy at 298.15 K (kcal/mol): -1587.971137855
Atomization enthalpy at 298.15 K (kcal/mol): -1596.268061853
Atomization free energy at 298.15 K (kcal/mol): -1479.959268703