Molecule SMILES: Cc1nccnc(=O)n1
Rotational constants A, B, C (GHz): 2.70142, 1.73393, 1.23345
Dipole moment mu (Debye): 4.7958
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 992.5726
Zero-point vibrational energy (Hartree): 0.101191
Internal energy at 0 K (Hartree): -432.896561
Internal energy at 298.15 K (Hartree): -432.889026
Enthalpy at 298.15 K (Hartree): -432.888082
Free energy at 298.15 K (Hartree): -432.928667
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1471.617791566
Atomization energy at 298.15 K (kcal/mol): -1479.332387212
Atomization enthalpy at 298.15 K (kcal/mol): -1487.036315205
Atomization free energy at 298.15 K (kcal/mol): -1375.012781016