Molecule SMILES: [NH3+]CC1=CC(O)=C([O-])O1
Rotational constants A, B, C (GHz): 2.73065, 0.99267, 0.73081
Dipole moment mu (Debye): 0.9693
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1500.6274
Zero-point vibrational energy (Hartree): 0.120566
Internal energy at 0 K (Hartree): -475.065018
Internal energy at 298.15 K (Hartree): -475.054449
Enthalpy at 298.15 K (Hartree): -475.053505
Free energy at 298.15 K (Hartree): -475.10196
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1601.1827123411
Atomization energy at 298.15 K (kcal/mol): -1608.770551169
Atomization enthalpy at 298.15 K (kcal/mol): -1617.6604711721
Atomization free energy at 298.15 K (kcal/mol): -1494.3455400371