Molecule SMILES: C[NH2+]CC(=N[O-])C(C)=O
Rotational constants A, B, C (GHz): 2.70295, 1.07273, 0.79637
Dipole moment mu (Debye): 4.4983
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1213
Electronic spatial extent r2 (Bohr^2): 1438.7778
Zero-point vibrational energy (Hartree): 0.156642
Internal energy at 0 K (Hartree): -456.287463
Internal energy at 298.15 K (Hartree): -456.277515
Enthalpy at 298.15 K (Hartree): -456.276571
Free energy at 298.15 K (Hartree): -456.322498
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1728.155393437
Atomization energy at 298.15 K (kcal/mol): -1738.798573586
Atomization enthalpy at 298.15 K (kcal/mol): -1749.467481604
Atomization free energy at 298.15 K (kcal/mol): -1600.013035565