Molecule SMILES: CC(=O)C[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.22055, 0.67521, 0.65228
Dipole moment mu (Debye): 4.5541
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1719.0201
Zero-point vibrational energy (Hartree): 0.145595
Internal energy at 0 K (Hartree): -476.270512
Internal energy at 298.15 K (Hartree): -476.260686
Enthalpy at 298.15 K (Hartree): -476.259742
Free energy at 298.15 K (Hartree): -476.306999
Heat capacity at 298.15 K (cal/mol K): 34.024
Atomization energy at 0 K (kcal/mol): -1729.7894268731
Atomization energy at 298.15 K (kcal/mol): -1739.6206103761
Atomization enthalpy at 298.15 K (kcal/mol): -1749.696522389
Atomization free energy at 298.15 K (kcal/mol): -1609.2957762021