Molecule SMILES: C#CCCOCC#N
Rotational constants A, B, C (GHz): 14.45205, 0.65749, 0.63637
Dipole moment mu (Debye): 3.9857
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1631.8197
Zero-point vibrational energy (Hartree): 0.116286
Internal energy at 0 K (Hartree): -362.624539
Internal energy at 298.15 K (Hartree): -362.615569
Enthalpy at 298.15 K (Hartree): -362.614625
Free energy at 298.15 K (Hartree): -362.659169
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1501.9779320041
Atomization energy at 298.15 K (kcal/mol): -1509.681232488
Atomization enthalpy at 298.15 K (kcal/mol): -1517.978783995
Atomization free energy at 298.15 K (kcal/mol): -1403.3291246411