Molecule SMILES: c1cncc(=O)cc1N
Rotational constants A, B, C (GHz): 2.40742, 1.66399, 0.98986
Dipole moment mu (Debye): 5.8262
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1458
Electronic spatial extent r2 (Bohr^2): 1119.814
Zero-point vibrational energy (Hartree): 0.114365
Internal energy at 0 K (Hartree): -416.841709
Internal energy at 298.15 K (Hartree): -416.833965
Enthalpy at 298.15 K (Hartree): -416.833021
Free energy at 298.15 K (Hartree): -416.874427
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1585.801839242
Atomization energy at 298.15 K (kcal/mol): -1594.27446576
Atomization enthalpy at 298.15 K (kcal/mol): -1602.571389758
Atomization free energy at 298.15 K (kcal/mol): -1483.203490233