Molecule SMILES: CC#CCC(C)(O)C#N
Rotational constants A, B, C (GHz): 4.0016, 0.76007, 0.73689
Dipole moment mu (Debye): 3.9118
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1598.0677
Zero-point vibrational energy (Hartree): 0.143668
Internal energy at 0 K (Hartree): -401.94064
Internal energy at 298.15 K (Hartree): -401.929743
Enthalpy at 298.15 K (Hartree): -401.928799
Free energy at 298.15 K (Hartree): -401.977823
Heat capacity at 298.15 K (cal/mol K): 37.579
Atomization energy at 0 K (kcal/mol): -1796.143483551
Atomization energy at 298.15 K (kcal/mol): -1805.3038599331
Atomization enthalpy at 298.15 K (kcal/mol): -1815.379771946
Atomization free energy at 298.15 K (kcal/mol): -1676.5986264881