Molecule SMILES: CC#CCNCCC#N
Rotational constants A, B, C (GHz): 2.73335, 0.62085, 0.52522
Dipole moment mu (Debye): 4.1681
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 2056.8084
Zero-point vibrational energy (Hartree): 0.157935
Internal energy at 0 K (Hartree): -382.05197
Internal energy at 298.15 K (Hartree): -382.041174
Enthalpy at 298.15 K (Hartree): -382.040229
Free energy at 298.15 K (Hartree): -382.091103
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -1853.733122026
Atomization energy at 298.15 K (kcal/mol): -1863.8454295611
Atomization enthalpy at 298.15 K (kcal/mol): -1874.51371007
Atomization free energy at 298.15 K (kcal/mol): -1728.67434338