Molecule SMILES: [NH3+]CC(O)C#CC([O-])=O
Rotational constants A, B, C (GHz): 4.11451, 0.63071, 0.58396
Dipole moment mu (Debye): 21.512
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.161
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1118
Electronic spatial extent r2 (Bohr^2): 1833.9558
Zero-point vibrational energy (Hartree): 0.122793
Internal energy at 0 K (Hartree): -474.923172
Internal energy at 298.15 K (Hartree): -474.913235
Enthalpy at 298.15 K (Hartree): -474.912291
Free energy at 298.15 K (Hartree): -474.960489
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1512.1730707271
Atomization energy at 298.15 K (kcal/mol): -1520.1574952431
Atomization enthalpy at 298.15 K (kcal/mol): -1529.0474152461
Atomization free energy at 298.15 K (kcal/mol): -1405.5712142981