Molecule SMILES: c1cc(=O)cncc1N
Rotational constants A, B, C (GHz): 3.52499, 1.29087, 0.94559
Dipole moment mu (Debye): 6.2863
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1162.1784
Zero-point vibrational energy (Hartree): 0.114258
Internal energy at 0 K (Hartree): -416.839178
Internal energy at 298.15 K (Hartree): -416.831473
Enthalpy at 298.15 K (Hartree): -416.830529
Free energy at 298.15 K (Hartree): -416.87169
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1584.213613963
Atomization energy at 298.15 K (kcal/mol): -1592.7107133321
Atomization enthalpy at 298.15 K (kcal/mol): -1601.00763733
Atomization free energy at 298.15 K (kcal/mol): -1481.4859981