Molecule SMILES: Cc1cccc(=O)n1C
Rotational constants A, B, C (GHz): 2.31828, 1.88153, 1.05226
Dipole moment mu (Debye): 4.2031
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1118.5482
Zero-point vibrational energy (Hartree): 0.148784
Internal energy at 0 K (Hartree): -402.029068
Internal energy at 298.15 K (Hartree): -402.02067
Enthalpy at 298.15 K (Hartree): -402.019726
Free energy at 298.15 K (Hartree): -402.062228
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1851.632849403
Atomization energy at 298.15 K (kcal/mol): -1862.361370776
Atomization enthalpy at 298.15 K (kcal/mol): -1872.437282789
Atomization free energy at 298.15 K (kcal/mol): -1729.563523633