Molecule SMILES: Cc1c(nc(=O)on1)N
Rotational constants A, B, C (GHz): 3.14085, 1.47997, 1.01235
Dipole moment mu (Debye): 7.9756
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1094.0715
Zero-point vibrational energy (Hartree): 0.10033
Internal energy at 0 K (Hartree): -470.027671
Internal energy at 298.15 K (Hartree): -470.019461
Enthalpy at 298.15 K (Hartree): -470.018517
Free energy at 298.15 K (Hartree): -470.060571
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1417.214643793
Atomization energy at 298.15 K (kcal/mol): -1424.505043355
Atomization enthalpy at 298.15 K (kcal/mol): -1432.208971348
Atomization free energy at 298.15 K (kcal/mol): -1320.851851717