Molecule SMILES: C#CCCCOCC#N
Rotational constants A, B, C (GHz): 8.14147, 0.46147, 0.44151
Dipole moment mu (Debye): 4.3451
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 2323.6177
Zero-point vibrational energy (Hartree): 0.144635
Internal energy at 0 K (Hartree): -401.912618
Internal energy at 298.15 K (Hartree): -401.902275
Enthalpy at 298.15 K (Hartree): -401.901331
Free energy at 298.15 K (Hartree): -401.94954
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -1778.5594263531
Atomization energy at 298.15 K (kcal/mol): -1788.067442721
Atomization enthalpy at 298.15 K (kcal/mol): -1798.143354734
Atomization free energy at 298.15 K (kcal/mol): -1658.8507894411