Molecule SMILES: Cc1ncc(o1)C(=O)N
Rotational constants A, B, C (GHz): 4.11886, 1.11713, 0.88362
Dipole moment mu (Debye): 4.4508
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1249.5197
Zero-point vibrational energy (Hartree): 0.112552
Internal energy at 0 K (Hartree): -454.025151
Internal energy at 298.15 K (Hartree): -454.016352
Enthalpy at 298.15 K (Hartree): -454.015408
Free energy at 298.15 K (Hartree): -454.059446
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1564.2374924571
Atomization energy at 298.15 K (kcal/mol): -1572.047469471
Atomization enthalpy at 298.15 K (kcal/mol): -1580.344393469
Atomization free energy at 298.15 K (kcal/mol): -1462.372701469