Molecule SMILES: CC(C#C)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.8985, 1.0594, 0.9278
Dipole moment mu (Debye): 4.3288
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1295.5244
Zero-point vibrational energy (Hartree): 0.146111
Internal energy at 0 K (Hartree): -439.088321
Internal energy at 298.15 K (Hartree): -439.078519
Enthalpy at 298.15 K (Hartree): -439.077575
Free energy at 298.15 K (Hartree): -439.123186
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1752.1387874171
Atomization energy at 298.15 K (kcal/mol): -1761.9856586451
Atomization enthalpy at 298.15 K (kcal/mol): -1772.061570658
Atomization free energy at 298.15 K (kcal/mol): -1630.88334082