Molecule SMILES: Cc1cnc(c(=O)o1)N
Rotational constants A, B, C (GHz): 3.23976, 1.44485, 1.00571
Dipole moment mu (Debye): 1.7919
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1124.1721
Zero-point vibrational energy (Hartree): 0.112953
Internal energy at 0 K (Hartree): -454.014813
Internal energy at 298.15 K (Hartree): -454.006648
Enthalpy at 298.15 K (Hartree): -454.005703
Free energy at 298.15 K (Hartree): -454.047337
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1557.750304415
Atomization energy at 298.15 K (kcal/mol): -1565.958122135
Atomization enthalpy at 298.15 K (kcal/mol): -1574.254418624
Atomization free energy at 298.15 K (kcal/mol): -1454.774194988