Molecule SMILES: c1c(nc(nn1)O)N
Rotational constants A, B, C (GHz): 3.96699, 2.0527, 1.35315
Dipole moment mu (Debye): 6.0896
Isotropic polarizability alpha (Bohr^3): 60.26
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 822.6034
Zero-point vibrational energy (Hartree): 0.085931
Internal energy at 0 K (Hartree): -410.872163
Internal energy at 298.15 K (Hartree): -410.86567
Enthalpy at 298.15 K (Hartree): -410.864726
Free energy at 298.15 K (Hartree): -410.902598
Heat capacity at 298.15 K (cal/mol K): 24.657
Atomization energy at 0 K (kcal/mol): -1211.551706588
Atomization energy at 298.15 K (kcal/mol): -1218.141806106
Atomization enthalpy at 298.15 K (kcal/mol): -1224.660369598
Atomization free energy at 298.15 K (kcal/mol): -1129.402620871