Molecule SMILES: CC1=CCCC1C#N
Rotational constants A, B, C (GHz): 3.00779, 1.89273, 1.24336
Dipole moment mu (Debye): 4.0254
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 975.0785
Zero-point vibrational energy (Hartree): 0.143112
Internal energy at 0 K (Hartree): -326.766596
Internal energy at 298.15 K (Hartree): -326.758779
Enthalpy at 298.15 K (Hartree): -326.757835
Free energy at 298.15 K (Hartree): -326.798867
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1727.453210866
Atomization energy at 298.15 K (kcal/mol): -1737.6577622241
Atomization enthalpy at 298.15 K (kcal/mol): -1747.141305741
Atomization free energy at 298.15 K (kcal/mol): -1614.209171672