Molecule SMILES: [O-]C(=O)C1=CC(=[NH2+])NC1
Rotational constants A, B, C (GHz): 4.12857, 1.05241, 0.84303
Dipole moment mu (Debye): 15.0476
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1051
Electronic spatial extent r2 (Bohr^2): 1272.9255
Zero-point vibrational energy (Hartree): 0.112487
Internal energy at 0 K (Hartree): -453.972568
Internal energy at 298.15 K (Hartree): -453.963916
Enthalpy at 298.15 K (Hartree): -453.962972
Free energy at 298.15 K (Hartree): -454.006712
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1531.2411867101
Atomization energy at 298.15 K (kcal/mol): -1539.1434075471
Atomization enthalpy at 298.15 K (kcal/mol): -1547.440331545
Atomization free energy at 298.15 K (kcal/mol): -1429.2816418631