Molecule SMILES: C#CCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.26133, 0.90572, 0.76835
Dipole moment mu (Debye): 3.8392
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1451.4059
Zero-point vibrational energy (Hartree): 0.120993
Internal energy at 0 K (Hartree): -363.556791
Internal energy at 298.15 K (Hartree): -363.546966
Enthalpy at 298.15 K (Hartree): -363.546022
Free energy at 298.15 K (Hartree): -363.592172
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1692.293254087
Atomization energy at 298.15 K (kcal/mol): -1700.3498421381
Atomization enthalpy at 298.15 K (kcal/mol): -1709.239762141
Atomization free energy at 298.15 K (kcal/mol): -1585.2446112501