Molecule SMILES: CCC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.9324, 1.39443, 1.09837
Dipole moment mu (Debye): 3.9579
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1217.9269
Zero-point vibrational energy (Hartree): 0.145909
Internal energy at 0 K (Hartree): -364.787332
Internal energy at 298.15 K (Hartree): -364.777802
Enthalpy at 298.15 K (Hartree): -364.776858
Free energy at 298.15 K (Hartree): -364.82195
Heat capacity at 298.15 K (cal/mol K): 34.672
Atomization energy at 0 K (kcal/mol): -1836.6171865421
Atomization energy at 298.15 K (kcal/mol): -1846.6359952361
Atomization enthalpy at 298.15 K (kcal/mol): -1856.711907249
Atomization free energy at 298.15 K (kcal/mol): -1715.7187925661