Molecule SMILES: C#CCC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.1902, 0.90229, 0.75949
Dipole moment mu (Debye): 3.7124
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1453.0969
Zero-point vibrational energy (Hartree): 0.121012
Internal energy at 0 K (Hartree): -363.557108
Internal energy at 298.15 K (Hartree): -363.547309
Enthalpy at 298.15 K (Hartree): -363.546365
Free energy at 298.15 K (Hartree): -363.592446
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1692.4921744401
Atomization energy at 298.15 K (kcal/mol): -1700.5650777251
Atomization enthalpy at 298.15 K (kcal/mol): -1709.454997728
Atomization free energy at 298.15 K (kcal/mol): -1585.4165487161