Molecule SMILES: Cc1c(con1)C(=O)N
Rotational constants A, B, C (GHz): 2.72181, 1.49225, 0.9795
Dipole moment mu (Debye): 3.6809
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1132.027
Zero-point vibrational energy (Hartree): 0.112751
Internal energy at 0 K (Hartree): -453.982293
Internal energy at 298.15 K (Hartree): -453.97393
Enthalpy at 298.15 K (Hartree): -453.972986
Free energy at 298.15 K (Hartree): -454.015784
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1537.3437117351
Atomization energy at 298.15 K (kcal/mol): -1545.427282673
Atomization enthalpy at 298.15 K (kcal/mol): -1553.724206671
Atomization free energy at 298.15 K (kcal/mol): -1434.974403511