Molecule SMILES: c1cc(=O)[nH]cc1N
Rotational constants A, B, C (GHz): 5.6107, 1.5363, 1.20826
Dipole moment mu (Debye): 5.0666
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 930.4354
Zero-point vibrational energy (Hartree): 0.110071
Internal energy at 0 K (Hartree): -378.786048
Internal energy at 298.15 K (Hartree): -378.779248
Enthalpy at 298.15 K (Hartree): -378.778303
Free energy at 298.15 K (Hartree): -378.816797
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1454.722111741
Atomization energy at 298.15 K (kcal/mol): -1462.897926502
Atomization enthalpy at 298.15 K (kcal/mol): -1470.601854495
Atomization free energy at 298.15 K (kcal/mol): -1360.015315916