Molecule SMILES: C[NH+]1CC=C(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.35709, 1.09547, 0.92679
Dipole moment mu (Debye): 15.1641
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 1274.7604
Zero-point vibrational energy (Hartree): 0.149001
Internal energy at 0 K (Hartree): -439.056455
Internal energy at 298.15 K (Hartree): -439.047874
Enthalpy at 298.15 K (Hartree): -439.046929
Free energy at 298.15 K (Hartree): -439.09057
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1732.1425856231
Atomization energy at 298.15 K (kcal/mol): -1742.7556453401
Atomization enthalpy at 298.15 K (kcal/mol): -1752.830929844
Atomization free energy at 298.15 K (kcal/mol): -1610.4165072761