Molecule SMILES: Cn1c(nc(=O)cn1)O
Rotational constants A, B, C (GHz): 3.28837, 1.48223, 1.02832
Dipole moment mu (Debye): 5.2421
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1073.6703
Zero-point vibrational energy (Hartree): 0.102081
Internal energy at 0 K (Hartree): -470.044035
Internal energy at 298.15 K (Hartree): -470.036258
Enthalpy at 298.15 K (Hartree): -470.035314
Free energy at 298.15 K (Hartree): -470.0769
Heat capacity at 298.15 K (cal/mol K): 28.078
Atomization energy at 0 K (kcal/mol): -1427.483201069
Atomization energy at 298.15 K (kcal/mol): -1435.045312028
Atomization enthalpy at 298.15 K (kcal/mol): -1442.749240021
Atomization free energy at 298.15 K (kcal/mol): -1331.098446178