Molecule SMILES: Cc1nc(co1)C(=O)N
Rotational constants A, B, C (GHz): 4.2675, 1.08334, 0.86868
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1267.5735
Zero-point vibrational energy (Hartree): 0.112968
Internal energy at 0 K (Hartree): -454.027337
Internal energy at 298.15 K (Hartree): -454.018798
Enthalpy at 298.15 K (Hartree): -454.017854
Free energy at 298.15 K (Hartree): -454.061
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1565.6092271311
Atomization energy at 298.15 K (kcal/mol): -1573.582356485
Atomization enthalpy at 298.15 K (kcal/mol): -1581.879280483
Atomization free energy at 298.15 K (kcal/mol): -1463.347850455