Molecule SMILES: c1c2c([nH]cn2)oc1N
Rotational constants A, B, C (GHz): 5.31181, 1.30229, 1.05181
Dipole moment mu (Debye): 4.0029
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1057.2851
Zero-point vibrational energy (Hartree): 0.103933
Internal energy at 0 K (Hartree): -432.892816
Internal energy at 298.15 K (Hartree): -432.885728
Enthalpy at 298.15 K (Hartree): -432.884784
Free energy at 298.15 K (Hartree): -432.924271
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1469.267770361
Atomization energy at 298.15 K (kcal/mol): -1477.26286253
Atomization enthalpy at 298.15 K (kcal/mol): -1484.966790523
Atomization free energy at 298.15 K (kcal/mol): -1372.254251452