Molecule SMILES: C[NH2+]CC1=CC=C([O-])O1
Rotational constants A, B, C (GHz): 2.09714, 0.96258, 0.83399
Dipole moment mu (Debye): 3.157
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1525.1148
Zero-point vibrational energy (Hartree): 0.144168
Internal energy at 0 K (Hartree): -439.113026
Internal energy at 298.15 K (Hartree): -439.102159
Enthalpy at 298.15 K (Hartree): -439.101215
Free energy at 298.15 K (Hartree): -439.153294
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -1767.6413972621
Atomization energy at 298.15 K (kcal/mol): -1776.8199714051
Atomization enthalpy at 298.15 K (kcal/mol): -1786.8958834181
Atomization free energy at 298.15 K (kcal/mol): -1649.7763817921