Molecule SMILES: c1nc2c([nH]nc2o1)N
Rotational constants A, B, C (GHz): 3.57297, 1.68232, 1.14611
Dipole moment mu (Debye): 3.1732
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 962.1293
Zero-point vibrational energy (Hartree): 0.093174
Internal energy at 0 K (Hartree): -448.936557
Internal energy at 298.15 K (Hartree): -448.92979
Enthalpy at 298.15 K (Hartree): -448.928846
Free energy at 298.15 K (Hartree): -448.967599
Heat capacity at 298.15 K (cal/mol K): 25.874
Atomization energy at 0 K (kcal/mol): -1348.111470186
Atomization energy at 298.15 K (kcal/mol): -1355.418812491
Atomization enthalpy at 298.15 K (kcal/mol): -1362.529744479
Atomization free energy at 298.15 K (kcal/mol): -1257.216164027