Molecule SMILES: c1c[nH]c(=O)c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.27319, 2.47611, 1.4097
Dipole moment mu (Debye): 6.4444
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 791.1317
Zero-point vibrational energy (Hartree): 0.086425
Internal energy at 0 K (Hartree): -414.732511
Internal energy at 298.15 K (Hartree): -414.726184
Enthalpy at 298.15 K (Hartree): -414.72524
Free energy at 298.15 K (Hartree): -414.763037
Heat capacity at 298.15 K (cal/mol K): 23.951
Atomization energy at 0 K (kcal/mol): -1284.793929559
Atomization energy at 298.15 K (kcal/mol): -1291.48882308
Atomization enthalpy at 298.15 K (kcal/mol): -1298.007386572
Atomization free energy at 298.15 K (kcal/mol): -1203.062137327