Molecule SMILES: CC#CC1CC1CC#N
Rotational constants A, B, C (GHz): 2.99989, 0.78928, 0.66816
Dipole moment mu (Debye): 4.1883
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1676.7766
Zero-point vibrational energy (Hartree): 0.146187
Internal energy at 0 K (Hartree): -364.796626
Internal energy at 298.15 K (Hartree): -364.786722
Enthalpy at 298.15 K (Hartree): -364.785778
Free energy at 298.15 K (Hartree): -364.83336
Heat capacity at 298.15 K (cal/mol K): 34.256
Atomization energy at 0 K (kcal/mol): -1842.4492551881
Atomization energy at 298.15 K (kcal/mol): -1852.2333755161
Atomization enthalpy at 298.15 K (kcal/mol): -1862.309287529
Atomization free energy at 298.15 K (kcal/mol): -1722.8786702561