Molecule SMILES: Cn1cc(nc1C=O)N
Rotational constants A, B, C (GHz): 2.49991, 1.41278, 0.90885
Dipole moment mu (Debye): 6.129
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1226.6097
Zero-point vibrational energy (Hartree): 0.124801
Internal energy at 0 K (Hartree): -434.11036
Internal energy at 298.15 K (Hartree): -434.101506
Enthalpy at 298.15 K (Hartree): -434.100562
Free energy at 298.15 K (Hartree): -434.14516
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1605.435968343
Atomization energy at 298.15 K (kcal/mol): -1614.099985106
Atomization enthalpy at 298.15 K (kcal/mol): -1622.989905109
Atomization free energy at 298.15 K (kcal/mol): -1497.150505267