Molecule SMILES: C[NH2+]C(C)C(C=O)=N[O-]
Rotational constants A, B, C (GHz): 2.77379, 0.98074, 0.83211
Dipole moment mu (Debye): 6.4218
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1436.6135
Zero-point vibrational energy (Hartree): 0.157412
Internal energy at 0 K (Hartree): -456.281099
Internal energy at 298.15 K (Hartree): -456.271121
Enthalpy at 298.15 K (Hartree): -456.270177
Free energy at 298.15 K (Hartree): -456.316289
Heat capacity at 298.15 K (cal/mol K): 35.33
Atomization energy at 0 K (kcal/mol): -1724.1619261611
Atomization energy at 298.15 K (kcal/mol): -1734.7862810401
Atomization enthalpy at 298.15 K (kcal/mol): -1745.455189058
Atomization free energy at 298.15 K (kcal/mol): -1596.1168321841