Molecule SMILES: CC(C#C)C#CCC#N
Rotational constants A, B, C (GHz): 3.94935, 0.65346, 0.57952
Dipole moment mu (Debye): 3.4184
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1834.2318
Zero-point vibrational energy (Hartree): 0.121342
Internal energy at 0 K (Hartree): -363.560298
Internal energy at 298.15 K (Hartree): -363.550204
Enthalpy at 298.15 K (Hartree): -363.549259
Free energy at 298.15 K (Hartree): -363.59814
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1694.49392815
Atomization energy at 298.15 K (kcal/mol): -1702.3817162801
Atomization enthalpy at 298.15 K (kcal/mol): -1711.271008774
Atomization free energy at 298.15 K (kcal/mol): -1588.9895849621