Molecule SMILES: c1c(c(nc(n1)N)O)N
Rotational constants A, B, C (GHz): 3.23159, 1.43269, 0.99443
Dipole moment mu (Debye): 1.0537
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1116.4808
Zero-point vibrational energy (Hartree): 0.115605
Internal energy at 0 K (Hartree): -450.202577
Internal energy at 298.15 K (Hartree): -450.194703
Enthalpy at 298.15 K (Hartree): -450.193759
Free energy at 298.15 K (Hartree): -450.234509
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1514.698794452
Atomization energy at 298.15 K (kcal/mol): -1523.088589782
Atomization enthalpy at 298.15 K (kcal/mol): -1531.38551378
Atomization free energy at 298.15 K (kcal/mol): -1410.991009531