Molecule SMILES: CC(C=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.29594, 1.28424, 0.94405
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1265.9358
Zero-point vibrational energy (Hartree): 0.143674
Internal energy at 0 K (Hartree): -401.889215
Internal energy at 298.15 K (Hartree): -401.879415
Enthalpy at 298.15 K (Hartree): -401.878471
Free energy at 298.15 K (Hartree): -401.924993
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1763.873833226
Atomization energy at 298.15 K (kcal/mol): -1773.722586981
Atomization enthalpy at 298.15 K (kcal/mol): -1783.798498994
Atomization free energy at 298.15 K (kcal/mol): -1643.447326018