Molecule SMILES: [O-]C(=O)C1=CC[NH2+]C1
Rotational constants A, B, C (GHz): 4.57533, 1.47701, 1.14623
Dipole moment mu (Debye): 14.9096
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 987.465
Zero-point vibrational energy (Hartree): 0.120888
Internal energy at 0 K (Hartree): -399.769262
Internal energy at 298.15 K (Hartree): -399.761879
Enthalpy at 298.15 K (Hartree): -399.760935
Free energy at 298.15 K (Hartree): -399.801808
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1456.1170642481
Atomization energy at 298.15 K (kcal/mol): -1464.815594006
Atomization enthalpy at 298.15 K (kcal/mol): -1473.113145513
Atomization free energy at 298.15 K (kcal/mol): -1355.904504457