Molecule SMILES: CC1=CC(=[NH2+])O[CH-]C1=O
Rotational constants A, B, C (GHz): 3.17781, 1.36127, 0.95926
Dipole moment mu (Debye): 7.0708
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1161
Electronic spatial extent r2 (Bohr^2): 1173.3022
Zero-point vibrational energy (Hartree): 0.123611
Internal energy at 0 K (Hartree): -437.909555
Internal energy at 298.15 K (Hartree): -437.901128
Enthalpy at 298.15 K (Hartree): -437.900184
Free energy at 298.15 K (Hartree): -437.942348
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1640.3041334371
Atomization energy at 298.15 K (kcal/mol): -1649.2367240521
Atomization enthalpy at 298.15 K (kcal/mol): -1658.1266440551
Atomization free energy at 298.15 K (kcal/mol): -1531.119449964