Molecule SMILES: CC(C[NH+]=CN)C([O-])=O
Rotational constants A, B, C (GHz): 2.74678, 1.04246, 0.80572
Dipole moment mu (Debye): 8.1757
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1418.925
Zero-point vibrational energy (Hartree): 0.15793
Internal energy at 0 K (Hartree): -456.361515
Internal energy at 298.15 K (Hartree): -456.351721
Enthalpy at 298.15 K (Hartree): -456.350777
Free energy at 298.15 K (Hartree): -456.396483
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -1774.623689905
Atomization energy at 298.15 K (kcal/mol): -1785.3635064401
Atomization enthalpy at 298.15 K (kcal/mol): -1796.032414458
Atomization free energy at 298.15 K (kcal/mol): -1646.43928893