Molecule SMILES: CC(CO)[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.27126, 0.81115, 0.73003
Dipole moment mu (Debye): 5.7422
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1572.2681
Zero-point vibrational energy (Hartree): 0.169753
Internal energy at 0 K (Hartree): -477.446755
Internal energy at 298.15 K (Hartree): -477.436496
Enthalpy at 298.15 K (Hartree): -477.435552
Free energy at 298.15 K (Hartree): -477.483128
Heat capacity at 298.15 K (cal/mol K): 36.474
Atomization energy at 0 K (kcal/mol): -1840.0408756461
Atomization energy at 298.15 K (kcal/mol): -1851.37745324
Atomization enthalpy at 298.15 K (kcal/mol): -1862.639357263
Atomization free energy at 298.15 K (kcal/mol): -1706.104727177