Molecule SMILES: CC(O)C#CC(C)C#N
Rotational constants A, B, C (GHz): 2.85681, 0.72389, 0.63903
Dipole moment mu (Debye): 2.6071
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1781.9744
Zero-point vibrational energy (Hartree): 0.144906
Internal energy at 0 K (Hartree): -401.933047
Internal energy at 298.15 K (Hartree): -401.922413
Enthalpy at 298.15 K (Hartree): -401.921468
Free energy at 298.15 K (Hartree): -401.971523
Heat capacity at 298.15 K (cal/mol K): 36.757
Atomization energy at 0 K (kcal/mol): -1791.3788077141
Atomization energy at 298.15 K (kcal/mol): -1800.704218963
Atomization enthalpy at 298.15 K (kcal/mol): -1810.779503467
Atomization free energy at 298.15 K (kcal/mol): -1672.645319788