Molecule SMILES: CC1=CC(=O)[CH-]C(=[NH2+])N1
Rotational constants A, B, C (GHz): 1.89002, 1.81194, 0.93208
Dipole moment mu (Debye): 7.1271
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1217.4899
Zero-point vibrational energy (Hartree): 0.137546
Internal energy at 0 K (Hartree): -418.077371
Internal energy at 298.15 K (Hartree): -418.068875
Enthalpy at 298.15 K (Hartree): -418.067931
Free energy at 298.15 K (Hartree): -418.110176
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1733.3392452861
Atomization energy at 298.15 K (kcal/mol): -1743.117090524
Atomization enthalpy at 298.15 K (kcal/mol): -1752.600006532
Atomization free energy at 298.15 K (kcal/mol): -1617.424527788