Molecule SMILES: [NH3+]C(CO)C#CC([O-])=O
Rotational constants A, B, C (GHz): 4.18179, 0.60272, 0.55574
Dipole moment mu (Debye): 4.618
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1901.7127
Zero-point vibrational energy (Hartree): 0.122902
Internal energy at 0 K (Hartree): -475.004531
Internal energy at 298.15 K (Hartree): -474.994556
Enthalpy at 298.15 K (Hartree): -474.993611
Free energy at 298.15 K (Hartree): -475.041331
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -1563.2265754581
Atomization energy at 298.15 K (kcal/mol): -1571.1871546321
Atomization enthalpy at 298.15 K (kcal/mol): -1580.0764471261
Atomization free energy at 298.15 K (kcal/mol): -1456.3002968761