Molecule SMILES: c1c(c(c(=O)on1)N)N
Rotational constants A, B, C (GHz): 2.37646, 1.90692, 1.06116
Dipole moment mu (Debye): 6.2591
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1036.758
Zero-point vibrational energy (Hartree): 0.102225
Internal energy at 0 K (Hartree): -470.01739
Internal energy at 298.15 K (Hartree): -470.009617
Enthalpy at 298.15 K (Hartree): -470.008673
Free energy at 298.15 K (Hartree): -470.049387
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1410.763223764
Atomization energy at 298.15 K (kcal/mol): -1418.327844759
Atomization enthalpy at 298.15 K (kcal/mol): -1426.031772752
Atomization free energy at 298.15 K (kcal/mol): -1313.833791061