Molecule SMILES: C[NH2+]C(CC=O)C([O-])=O
Rotational constants A, B, C (GHz): 2.26999, 1.19437, 0.88902
Dipole moment mu (Debye): 3.2351
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1309.067
Zero-point vibrational energy (Hartree): 0.145905
Internal energy at 0 K (Hartree): -476.259368
Internal energy at 298.15 K (Hartree): -476.24962
Enthalpy at 298.15 K (Hartree): -476.248676
Free energy at 298.15 K (Hartree): -476.295023
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1722.7964665771
Atomization energy at 298.15 K (kcal/mol): -1732.676595782
Atomization enthalpy at 298.15 K (kcal/mol): -1742.7525077951
Atomization free energy at 298.15 K (kcal/mol): -1601.7807284181