Molecule SMILES: CC(C)([NH3+])C#CC([O-])=O
Rotational constants A, B, C (GHz): 3.32643, 0.71917, 0.67842
Dipole moment mu (Debye): 5.3216
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1707.6529
Zero-point vibrational energy (Hartree): 0.144985
Internal energy at 0 K (Hartree): -439.085696
Internal energy at 298.15 K (Hartree): -439.075239
Enthalpy at 298.15 K (Hartree): -439.074295
Free energy at 298.15 K (Hartree): -439.122444
Heat capacity at 298.15 K (cal/mol K): 37.193
Atomization energy at 0 K (kcal/mol): -1750.4915762921
Atomization energy at 298.15 K (kcal/mol): -1759.9274291251
Atomization enthalpy at 298.15 K (kcal/mol): -1770.0033411381
Atomization free energy at 298.15 K (kcal/mol): -1630.4177291421