Molecule SMILES: Cc1cc(cn1C=O)N
Rotational constants A, B, C (GHz): 2.4691, 1.39705, 0.89818
Dipole moment mu (Debye): 3.388
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1252.6991
Zero-point vibrational energy (Hartree): 0.136709
Internal energy at 0 K (Hartree): -418.066743
Internal energy at 298.15 K (Hartree): -418.058099
Enthalpy at 298.15 K (Hartree): -418.057155
Free energy at 298.15 K (Hartree): -418.099757
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1726.670079634
Atomization energy at 298.15 K (kcal/mol): -1736.3550535401
Atomization enthalpy at 298.15 K (kcal/mol): -1745.8379695481
Atomization free energy at 298.15 K (kcal/mol): -1610.8865115171