Molecule SMILES: OCC(O)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.40988, 1.22221, 1.04524
Dipole moment mu (Debye): 3.9825
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1186.7423
Zero-point vibrational energy (Hartree): 0.120302
Internal energy at 0 K (Hartree): -437.850419
Internal energy at 298.15 K (Hartree): -437.840166
Enthalpy at 298.15 K (Hartree): -437.839222
Free energy at 298.15 K (Hartree): -437.885698
Heat capacity at 298.15 K (cal/mol K): 36.205
Atomization energy at 0 K (kcal/mol): -1603.1957612131
Atomization energy at 298.15 K (kcal/mol): -1610.9825203941
Atomization enthalpy at 298.15 K (kcal/mol): -1619.872440397
Atomization free energy at 298.15 K (kcal/mol): -1495.571065114