Molecule SMILES: CC#CC(C)(O)CC#N
Rotational constants A, B, C (GHz): 3.66456, 0.78314, 0.7455
Dipole moment mu (Debye): 5.6553
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1582.808
Zero-point vibrational energy (Hartree): 0.143756
Internal energy at 0 K (Hartree): -401.942722
Internal energy at 298.15 K (Hartree): -401.931852
Enthalpy at 298.15 K (Hartree): -401.930908
Free energy at 298.15 K (Hartree): -401.979957
Heat capacity at 298.15 K (cal/mol K): 37.563
Atomization energy at 0 K (kcal/mol): -1797.4499572891
Atomization energy at 298.15 K (kcal/mol): -1806.6272764141
Atomization enthalpy at 298.15 K (kcal/mol): -1816.703188427
Atomization free energy at 298.15 K (kcal/mol): -1677.9377306941