Molecule SMILES: CC1[NH2+]CC1(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.53299, 1.48889, 1.20065
Dipole moment mu (Debye): 4.2519
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1082.9499
Zero-point vibrational energy (Hartree): 0.147881
Internal energy at 0 K (Hartree): -476.24327
Internal energy at 298.15 K (Hartree): -476.234802
Enthalpy at 298.15 K (Hartree): -476.233858
Free energy at 298.15 K (Hartree): -476.276018
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1712.6948266951
Atomization energy at 298.15 K (kcal/mol): -1723.37816742
Atomization enthalpy at 298.15 K (kcal/mol): -1733.4540794331
Atomization free energy at 298.15 K (kcal/mol): -1589.8549198731