Molecule SMILES: CC(O)(CC1CN1)C#C
Rotational constants A, B, C (GHz): 3.32717, 0.97531, 0.92793
Dipole moment mu (Debye): 2.6379
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1354.2985
Zero-point vibrational energy (Hartree): 0.168351
Internal energy at 0 K (Hartree): -403.08215
Internal energy at 298.15 K (Hartree): -403.072104
Enthalpy at 298.15 K (Hartree): -403.071159
Free energy at 298.15 K (Hartree): -403.116992
Heat capacity at 298.15 K (cal/mol K): 37.668
Atomization energy at 0 K (kcal/mol): -1884.5996622271
Atomization energy at 298.15 K (kcal/mol): -1896.0711542561
Atomization enthalpy at 298.15 K (kcal/mol): -1907.33243077
Atomization free energy at 298.15 K (kcal/mol): -1750.214844823