Molecule SMILES: Cc1ccc(=O)cnc1
Rotational constants A, B, C (GHz): 3.46163, 1.277, 0.9433
Dipole moment mu (Debye): 4.4384
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1199.2305
Zero-point vibrational energy (Hartree): 0.12504
Internal energy at 0 K (Hartree): -400.785253
Internal energy at 298.15 K (Hartree): -400.777279
Enthalpy at 298.15 K (Hartree): -400.776335
Free energy at 298.15 K (Hartree): -400.818512
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1698.979362482
Atomization energy at 298.15 K (kcal/mol): -1708.1968421831
Atomization enthalpy at 298.15 K (kcal/mol): -1717.086762186
Atomization free energy at 298.15 K (kcal/mol): -1590.343121875