Molecule SMILES: OCC(O)C#CC#N
Rotational constants A, B, C (GHz): 6.83371, 0.77812, 0.71795
Dipole moment mu (Debye): 2.874
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1443.3525
Zero-point vibrational energy (Hartree): 0.094336
Internal energy at 0 K (Hartree): -398.571469
Internal energy at 298.15 K (Hartree): -398.56306
Enthalpy at 298.15 K (Hartree): -398.562116
Free energy at 298.15 K (Hartree): -398.604926
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1332.342796525
Atomization energy at 298.15 K (kcal/mol): -1338.620396561
Atomization enthalpy at 298.15 K (kcal/mol): -1345.731956058
Atomization free energy at 298.15 K (kcal/mol): -1246.072859205