Molecule SMILES: CCC#CC(CO)C#N
Rotational constants A, B, C (GHz): 3.13225, 0.69147, 0.58824
Dipole moment mu (Debye): 3.6164
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1885.283
Zero-point vibrational energy (Hartree): 0.145664
Internal energy at 0 K (Hartree): -401.933334
Internal energy at 298.15 K (Hartree): -401.922789
Enthalpy at 298.15 K (Hartree): -401.921845
Free energy at 298.15 K (Hartree): -401.971465
Heat capacity at 298.15 K (cal/mol K): 35.94
Atomization energy at 0 K (kcal/mol): -1791.5589027971
Atomization energy at 298.15 K (kcal/mol): -1800.9401623471
Atomization enthalpy at 298.15 K (kcal/mol): -1811.01607436
Atomization free energy at 298.15 K (kcal/mol): -1672.6089242661