Molecule SMILES: CC1=CC(=[NH2+])O[C-]1C=O
Rotational constants A, B, C (GHz): 2.25135, 1.4968, 0.90473
Dipole moment mu (Debye): 5.3801
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1235.3222
Zero-point vibrational energy (Hartree): 0.123788
Internal energy at 0 K (Hartree): -437.938676
Internal energy at 298.15 K (Hartree): -437.929954
Enthalpy at 298.15 K (Hartree): -437.92901
Free energy at 298.15 K (Hartree): -437.972135
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1658.577823026
Atomization energy at 298.15 K (kcal/mol): -1667.3252984861
Atomization enthalpy at 298.15 K (kcal/mol): -1676.215218489
Atomization free energy at 298.15 K (kcal/mol): -1549.811060547