Molecule SMILES: c1c(n2c(n1)onn2)N
Rotational constants A, B, C (GHz): 3.47264, 1.78068, 1.18467
Dipole moment mu (Debye): 3.1668
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 925.7008
Zero-point vibrational energy (Hartree): 0.079323
Internal energy at 0 K (Hartree): -464.930576
Internal energy at 298.15 K (Hartree): -464.923959
Enthalpy at 298.15 K (Hartree): -464.923015
Free energy at 298.15 K (Hartree): -464.961628
Heat capacity at 298.15 K (cal/mol K): 24.818
Atomization energy at 0 K (kcal/mol): -1195.754167513
Atomization energy at 298.15 K (kcal/mol): -1202.266455915
Atomization enthalpy at 298.15 K (kcal/mol): -1208.784391898
Atomization free energy at 298.15 K (kcal/mol): -1111.242510411