Molecule SMILES: C[NH2+]CC1=CC([O-])=CO1
Rotational constants A, B, C (GHz): 3.29728, 0.53646, 0.47344
Dipole moment mu (Debye): 5.9278
Isotropic polarizability alpha (Bohr^3): 91.72
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): -0.1097
HOMO-LUMO gap (Hartree): 0.0805
Electronic spatial extent r2 (Bohr^2): 2292.1387
Zero-point vibrational energy (Hartree): 0.142627
Internal energy at 0 K (Hartree): -439.040219
Internal energy at 298.15 K (Hartree): -439.029248
Enthalpy at 298.15 K (Hartree): -439.028304
Free energy at 298.15 K (Hartree): -439.081472
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -1721.954349499
Atomization energy at 298.15 K (kcal/mol): -1731.0676627061
Atomization enthalpy at 298.15 K (kcal/mol): -1741.143574719
Atomization free energy at 298.15 K (kcal/mol): -1604.7074303941