Molecule SMILES: Cc1c(cno1)C(=O)N
Rotational constants A, B, C (GHz): 2.74629, 1.4892, 0.97491
Dipole moment mu (Debye): 2.408
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1133.9741
Zero-point vibrational energy (Hartree): 0.112653
Internal energy at 0 K (Hartree): -453.985799
Internal energy at 298.15 K (Hartree): -453.97734
Enthalpy at 298.15 K (Hartree): -453.976396
Free energy at 298.15 K (Hartree): -454.019558
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1539.543758289
Atomization energy at 298.15 K (kcal/mol): -1547.567088363
Atomization enthalpy at 298.15 K (kcal/mol): -1555.8640123611
Atomization free energy at 298.15 K (kcal/mol): -1437.3426224771