Molecule SMILES: c1c(=O)c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 2.33512, 1.91071, 1.05576
Dipole moment mu (Debye): 5.6335
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1053.6134
Zero-point vibrational energy (Hartree): 0.115666
Internal energy at 0 K (Hartree): -450.154765
Internal energy at 298.15 K (Hartree): -450.146808
Enthalpy at 298.15 K (Hartree): -450.145864
Free energy at 298.15 K (Hartree): -450.186826
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1484.696334144
Atomization energy at 298.15 K (kcal/mol): -1493.034046227
Atomization enthalpy at 298.15 K (kcal/mol): -1501.330970225
Atomization free energy at 298.15 K (kcal/mol): -1381.069497884