Molecule SMILES: Cc1c[nH]c(=O)c(=O)o1
Rotational constants A, B, C (GHz): 3.10291, 1.45728, 0.99772
Dipole moment mu (Debye): 6.4242
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1111.0633
Zero-point vibrational energy (Hartree): 0.100895
Internal energy at 0 K (Hartree): -473.894957
Internal energy at 298.15 K (Hartree): -473.887086
Enthalpy at 298.15 K (Hartree): -473.886142
Free energy at 298.15 K (Hartree): -473.927583
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1494.810524206
Atomization energy at 298.15 K (kcal/mol): -1502.314276828
Atomization enthalpy at 298.15 K (kcal/mol): -1510.0182048211
Atomization free energy at 298.15 K (kcal/mol): -1398.63598483