Molecule SMILES: CC#CCC1CC1C#N
Rotational constants A, B, C (GHz): 4.47652, 0.66881, 0.61834
Dipole moment mu (Debye): 4.3959
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1800.8842
Zero-point vibrational energy (Hartree): 0.146232
Internal energy at 0 K (Hartree): -364.79558
Internal energy at 298.15 K (Hartree): -364.785658
Enthalpy at 298.15 K (Hartree): -364.784713
Free energy at 298.15 K (Hartree): -364.832651
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1841.792880774
Atomization energy at 298.15 K (kcal/mol): -1851.5657059401
Atomization enthalpy at 298.15 K (kcal/mol): -1861.640990444
Atomization free energy at 298.15 K (kcal/mol): -1722.4337663751