Molecule SMILES: CC#CCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.19183, 0.81985, 0.67571
Dipole moment mu (Debye): 3.5898
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1630.7849
Zero-point vibrational energy (Hartree): 0.12099
Internal energy at 0 K (Hartree): -363.564427
Internal energy at 298.15 K (Hartree): -363.554111
Enthalpy at 298.15 K (Hartree): -363.553167
Free energy at 298.15 K (Hartree): -363.601589
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1697.0849128111
Atomization energy at 298.15 K (kcal/mol): -1704.8333939431
Atomization enthalpy at 298.15 K (kcal/mol): -1713.723313946
Atomization free energy at 298.15 K (kcal/mol): -1591.1538635031