Molecule SMILES: Cc1c[nH]c(=O)c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.07122, 1.41821, 0.9761
Dipole moment mu (Debye): 6.862
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1143.0094
Zero-point vibrational energy (Hartree): 0.114081
Internal energy at 0 K (Hartree): -454.029235
Internal energy at 298.15 K (Hartree): -454.02129
Enthalpy at 298.15 K (Hartree): -454.020346
Free energy at 298.15 K (Hartree): -454.06175
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1566.8002392131
Atomization energy at 298.15 K (kcal/mol): -1575.146108913
Atomization enthalpy at 298.15 K (kcal/mol): -1583.443032911
Atomization free energy at 298.15 K (kcal/mol): -1463.818482205