Molecule SMILES: c1c(c2c([nH]1)ocn2)N
Rotational constants A, B, C (GHz): 3.38035, 1.68583, 1.12641
Dipole moment mu (Debye): 2.8052
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 990.8548
Zero-point vibrational energy (Hartree): 0.103585
Internal energy at 0 K (Hartree): -432.888974
Internal energy at 298.15 K (Hartree): -432.881416
Enthalpy at 298.15 K (Hartree): -432.880472
Free energy at 298.15 K (Hartree): -432.921458
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1466.856880783
Atomization energy at 298.15 K (kcal/mol): -1474.557043722
Atomization enthalpy at 298.15 K (kcal/mol): -1482.260971715
Atomization free energy at 298.15 K (kcal/mol): -1370.489068635