Molecule SMILES: C[NH2+]CC(=O)C(C)=N[O-]
Rotational constants A, B, C (GHz): 2.96839, 0.93104, 0.7821
Dipole moment mu (Debye): 5.8149
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1278
Electronic spatial extent r2 (Bohr^2): 1494.9515
Zero-point vibrational energy (Hartree): 0.156866
Internal energy at 0 K (Hartree): -456.290092
Internal energy at 298.15 K (Hartree): -456.279849
Enthalpy at 298.15 K (Hartree): -456.278905
Free energy at 298.15 K (Hartree): -456.32612
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -1729.8051145981
Atomization energy at 298.15 K (kcal/mol): -1740.2631795921
Atomization enthalpy at 298.15 K (kcal/mol): -1750.9320876101
Atomization free energy at 298.15 K (kcal/mol): -1602.2858731631