Molecule SMILES: C[NH+]=C(C)NCC([O-])=O
Rotational constants A, B, C (GHz): 3.88473, 0.75048, 0.63673
Dipole moment mu (Debye): 7.9098
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1717.8498
Zero-point vibrational energy (Hartree): 0.15744
Internal energy at 0 K (Hartree): -456.391812
Internal energy at 298.15 K (Hartree): -456.381415
Enthalpy at 298.15 K (Hartree): -456.380471
Free energy at 298.15 K (Hartree): -456.428387
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1793.6353300781
Atomization energy at 298.15 K (kcal/mol): -1803.9967586861
Atomization enthalpy at 298.15 K (kcal/mol): -1814.665666704
Atomization free energy at 298.15 K (kcal/mol): -1666.459336066