Molecule SMILES: CC1=CC[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.30818, 1.6133, 1.05716
Dipole moment mu (Debye): 4.9866
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1139.671
Zero-point vibrational energy (Hartree): 0.148655
Internal energy at 0 K (Hartree): -439.134365
Internal energy at 298.15 K (Hartree): -439.125885
Enthalpy at 298.15 K (Hartree): -439.124941
Free energy at 298.15 K (Hartree): -439.167979
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1781.0318118131
Atomization energy at 298.15 K (kcal/mol): -1791.7082499391
Atomization enthalpy at 298.15 K (kcal/mol): -1801.784161952
Atomization free energy at 298.15 K (kcal/mol): -1658.991351457