Molecule SMILES: c1nc2c(o1)c([nH]n2)N
Rotational constants A, B, C (GHz): 3.56845, 1.67114, 1.14511
Dipole moment mu (Debye): 4.2318
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 965.7921
Zero-point vibrational energy (Hartree): 0.093168
Internal energy at 0 K (Hartree): -448.931316
Internal energy at 298.15 K (Hartree): -448.924462
Enthalpy at 298.15 K (Hartree): -448.923518
Free energy at 298.15 K (Hartree): -448.963419
Heat capacity at 298.15 K (cal/mol K): 25.403
Atomization energy at 0 K (kcal/mol): -1344.822695517
Atomization energy at 298.15 K (kcal/mol): -1352.075444539
Atomization enthalpy at 298.15 K (kcal/mol): -1359.186376527
Atomization free energy at 298.15 K (kcal/mol): -1254.593176407