Molecule SMILES: CC#CC([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.97432, 0.69243, 0.60527
Dipole moment mu (Debye): 6.8408
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1795.4694
Zero-point vibrational energy (Hartree): 0.146562
Internal energy at 0 K (Hartree): -439.09962
Internal energy at 298.15 K (Hartree): -439.0895
Enthalpy at 298.15 K (Hartree): -439.088556
Free energy at 298.15 K (Hartree): -439.136701
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1759.2290116081
Atomization energy at 298.15 K (kcal/mol): -1768.8763349741
Atomization enthalpy at 298.15 K (kcal/mol): -1778.952246987
Atomization free energy at 298.15 K (kcal/mol): -1639.3641249551