Molecule SMILES: Cc1cc(=O)cno1
Rotational constants A, B, C (GHz): 3.99333, 1.86837, 1.28298
Dipole moment mu (Debye): 3.3545
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 884.7583
Zero-point vibrational energy (Hartree): 0.095178
Internal energy at 0 K (Hartree): -398.602203
Internal energy at 298.15 K (Hartree): -398.595341
Enthalpy at 298.15 K (Hartree): -398.594397
Free energy at 298.15 K (Hartree): -398.633422
Heat capacity at 298.15 K (cal/mol K): 25.026
Atomization energy at 0 K (kcal/mol): -1351.628658131
Atomization energy at 298.15 K (kcal/mol): -1358.87701459
Atomization enthalpy at 298.15 K (kcal/mol): -1365.988574087
Atomization free energy at 298.15 K (kcal/mol): -1263.954355669