Molecule SMILES: c1c2c([nH]n1)nc(o2)N
Rotational constants A, B, C (GHz): 5.55034, 1.33236, 1.07529
Dipole moment mu (Debye): 3.2761
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1018.1882
Zero-point vibrational energy (Hartree): 0.093571
Internal energy at 0 K (Hartree): -448.947879
Internal energy at 298.15 K (Hartree): -448.941314
Enthalpy at 298.15 K (Hartree): -448.94037
Free energy at 298.15 K (Hartree): -448.978597
Heat capacity at 298.15 K (cal/mol K): 25.685
Atomization energy at 0 K (kcal/mol): -1355.216127084
Atomization energy at 298.15 K (kcal/mol): -1362.650226207
Atomization enthalpy at 298.15 K (kcal/mol): -1369.761158195
Atomization free energy at 298.15 K (kcal/mol): -1264.117508009