Molecule SMILES: c1(c(=O)nc(on1)N)N
Rotational constants A, B, C (GHz): 3.34776, 1.48868, 1.03127
Dipole moment mu (Debye): 2.9259
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1053.9827
Zero-point vibrational energy (Hartree): 0.089777
Internal energy at 0 K (Hartree): -486.088121
Internal energy at 298.15 K (Hartree): -486.080078
Enthalpy at 298.15 K (Hartree): -486.079134
Free energy at 298.15 K (Hartree): -486.12057
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1306.543391499
Atomization energy at 298.15 K (kcal/mol): -1313.049404811
Atomization enthalpy at 298.15 K (kcal/mol): -1320.160336799
Atomization free energy at 298.15 K (kcal/mol): -1216.274966831