Molecule SMILES: CC#CC(CCO)C#N
Rotational constants A, B, C (GHz): 2.33934, 0.78572, 0.61149
Dipole moment mu (Debye): 3.105
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1806.7377
Zero-point vibrational energy (Hartree): 0.144853
Internal energy at 0 K (Hartree): -401.930671
Internal energy at 298.15 K (Hartree): -401.919696
Enthalpy at 298.15 K (Hartree): -401.918752
Free energy at 298.15 K (Hartree): -401.969621
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1789.8878463301
Atomization energy at 298.15 K (kcal/mol): -1798.9992770101
Atomization enthalpy at 298.15 K (kcal/mol): -1809.075189023
Atomization free energy at 298.15 K (kcal/mol): -1671.4517976701