Molecule SMILES: c1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.76313, 3.54653, 1.84847
Dipole moment mu (Debye): 1.5706
Isotropic polarizability alpha (Bohr^3): 52.49
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 638.8503
Zero-point vibrational energy (Hartree): 0.092357
Internal energy at 0 K (Hartree): -356.716094
Internal energy at 298.15 K (Hartree): -356.709739
Enthalpy at 298.15 K (Hartree): -356.708794
Free energy at 298.15 K (Hartree): -356.746043
Heat capacity at 298.15 K (cal/mol K): 23.293
Atomization energy at 0 K (kcal/mol): -1166.069226759
Atomization energy at 298.15 K (kcal/mol): -1172.745922519
Atomization enthalpy at 298.15 K (kcal/mol): -1179.264486011
Atomization free energy at 298.15 K (kcal/mol): -1086.364916106