Molecule SMILES: [NH3+]CC(CC#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.49267, 1.11178, 0.86076
Dipole moment mu (Debye): 6.3178
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1352.8237
Zero-point vibrational energy (Hartree): 0.146588
Internal energy at 0 K (Hartree): -439.084585
Internal energy at 298.15 K (Hartree): -439.07498
Enthalpy at 298.15 K (Hartree): -439.074036
Free energy at 298.15 K (Hartree): -439.119567
Heat capacity at 298.15 K (cal/mol K): 35.0
Atomization energy at 0 K (kcal/mol): -1749.7944137931
Atomization energy at 298.15 K (kcal/mol): -1759.7649042941
Atomization enthalpy at 298.15 K (kcal/mol): -1769.840816307
Atomization free energy at 298.15 K (kcal/mol): -1628.6123857491