Molecule SMILES: CC(C#C)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.22855, 1.29238, 0.96418
Dipole moment mu (Debye): 3.1697
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1313.4203
Zero-point vibrational energy (Hartree): 0.167667
Internal energy at 0 K (Hartree): -403.143971
Internal energy at 298.15 K (Hartree): -403.133016
Enthalpy at 298.15 K (Hartree): -403.132072
Free energy at 298.15 K (Hartree): -403.180372
Heat capacity at 298.15 K (cal/mol K): 38.441
Atomization energy at 0 K (kcal/mol): -1923.3928961161
Atomization energy at 298.15 K (kcal/mol): -1934.2939824641
Atomization enthalpy at 298.15 K (kcal/mol): -1945.555886487
Atomization free energy at 298.15 K (kcal/mol): -1789.986365243