Molecule SMILES: CC([NH3+])C#CC([O-])=O
Rotational constants A, B, C (GHz): 4.77734, 0.87453, 0.76108
Dipole moment mu (Debye): 5.3366
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1435.0806
Zero-point vibrational energy (Hartree): 0.117516
Internal energy at 0 K (Hartree): -399.793927
Internal energy at 298.15 K (Hartree): -399.784876
Enthalpy at 298.15 K (Hartree): -399.783932
Free energy at 298.15 K (Hartree): -399.829119
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1471.5945737331
Atomization energy at 298.15 K (kcal/mol): -1479.2464184791
Atomization enthalpy at 298.15 K (kcal/mol): -1487.543969986
Atomization free energy at 298.15 K (kcal/mol): -1373.0424027561