Molecule SMILES: CC([NH2+]CC#C)C([O-])=O
Rotational constants A, B, C (GHz): 3.48567, 0.80254, 0.6848
Dipole moment mu (Debye): 4.7746
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1593.0311
Zero-point vibrational energy (Hartree): 0.145564
Internal energy at 0 K (Hartree): -439.077849
Internal energy at 298.15 K (Hartree): -439.067929
Enthalpy at 298.15 K (Hartree): -439.066985
Free energy at 298.15 K (Hartree): -439.113765
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1745.5675131691
Atomization energy at 298.15 K (kcal/mol): -1755.3403383351
Atomization enthalpy at 298.15 K (kcal/mol): -1765.416250348
Atomization free energy at 298.15 K (kcal/mol): -1624.9715785311