Molecule SMILES: CC#CC(=N)OCC=O
Rotational constants A, B, C (GHz): 4.07874, 0.62384, 0.54478
Dipole moment mu (Debye): 2.2118
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1945.643
Zero-point vibrational energy (Hartree): 0.119953
Internal energy at 0 K (Hartree): -437.862734
Internal energy at 298.15 K (Hartree): -437.852287
Enthalpy at 298.15 K (Hartree): -437.851343
Free energy at 298.15 K (Hartree): -437.902029
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1610.923534548
Atomization energy at 298.15 K (kcal/mol): -1618.588556983
Atomization enthalpy at 298.15 K (kcal/mol): -1627.478476986
Atomization free energy at 298.15 K (kcal/mol): -1505.8189145931