Molecule SMILES: [NH3+]CC#CC([O-])=O
Rotational constants A, B, C (GHz): 8.07402, 1.09087, 0.97319
Dipole moment mu (Debye): 5.3628
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1111.0895
Zero-point vibrational energy (Hartree): 0.089488
Internal energy at 0 K (Hartree): -360.501473
Internal energy at 298.15 K (Hartree): -360.493727
Enthalpy at 298.15 K (Hartree): -360.492782
Free energy at 298.15 K (Hartree): -360.534734
Heat capacity at 298.15 K (cal/mol K): 25.671
Atomization energy at 0 K (kcal/mol): -1192.267727509
Atomization energy at 298.15 K (kcal/mol): -1198.0721857591
Atomization enthalpy at 298.15 K (kcal/mol): -1204.590749251
Atomization free energy at 298.15 K (kcal/mol): -1115.0019168301