Molecule SMILES: c1cc([nH]c(=O)c1N)N
Rotational constants A, B, C (GHz): 3.22669, 1.37265, 0.96577
Dipole moment mu (Debye): 4.293
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1158.8317
Zero-point vibrational energy (Hartree): 0.127239
Internal energy at 0 K (Hartree): -434.142427
Internal energy at 298.15 K (Hartree): -434.134385
Enthalpy at 298.15 K (Hartree): -434.133441
Free energy at 298.15 K (Hartree): -434.174489
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1625.558299446
Atomization energy at 298.15 K (kcal/mol): -1634.7318535171
Atomization enthalpy at 298.15 K (kcal/mol): -1643.62177352
Atomization free energy at 298.15 K (kcal/mol): -1515.554716728