Molecule SMILES: OCC1CC([NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.90385, 0.91614, 0.85868
Dipole moment mu (Debye): 5.1775
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1358.8147
Zero-point vibrational energy (Hartree): 0.148075
Internal energy at 0 K (Hartree): -476.232022
Internal energy at 298.15 K (Hartree): -476.223138
Enthalpy at 298.15 K (Hartree): -476.222193
Free energy at 298.15 K (Hartree): -476.266618
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1705.6366054631
Atomization energy at 298.15 K (kcal/mol): -1716.0589024441
Atomization enthalpy at 298.15 K (kcal/mol): -1726.134186948
Atomization free energy at 298.15 K (kcal/mol): -1583.956335273