Molecule SMILES: CC[NH2+]CC(=O)C([O-])=O
Rotational constants A, B, C (GHz): 3.21654, 0.92808, 0.86669
Dipole moment mu (Debye): 12.1634
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1399.0262
Zero-point vibrational energy (Hartree): 0.146882
Internal energy at 0 K (Hartree): -476.214565
Internal energy at 298.15 K (Hartree): -476.205014
Enthalpy at 298.15 K (Hartree): -476.20407
Free energy at 298.15 K (Hartree): -476.249839
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1694.6821808501
Atomization energy at 298.15 K (kcal/mol): -1704.6859293281
Atomization enthalpy at 298.15 K (kcal/mol): -1714.7618413411
Atomization free energy at 298.15 K (kcal/mol): -1573.4273617621