Molecule SMILES: OCC(O)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.96443, 1.21751, 1.05303
Dipole moment mu (Debye): 3.7346
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1234.9781
Zero-point vibrational energy (Hartree): 0.121304
Internal energy at 0 K (Hartree): -437.846148
Internal energy at 298.15 K (Hartree): -437.836215
Enthalpy at 298.15 K (Hartree): -437.83527
Free energy at 298.15 K (Hartree): -437.881246
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1600.5156702741
Atomization energy at 298.15 K (kcal/mol): -1608.503232335
Atomization enthalpy at 298.15 K (kcal/mol): -1617.392524829
Atomization free energy at 298.15 K (kcal/mol): -1492.777395046