Molecule SMILES: OCC(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.27971, 1.21444, 0.83895
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1314.4964
Zero-point vibrational energy (Hartree): 0.121259
Internal energy at 0 K (Hartree): -437.847598
Internal energy at 298.15 K (Hartree): -437.837544
Enthalpy at 298.15 K (Hartree): -437.836599
Free energy at 298.15 K (Hartree): -437.883015
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -1601.425558324
Atomization energy at 298.15 K (kcal/mol): -1609.337191796
Atomization enthalpy at 298.15 K (kcal/mol): -1618.22648429
Atomization free energy at 298.15 K (kcal/mol): -1493.887458467