Molecule SMILES: c1c(=O)cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.30254, 1.45863, 1.06552
Dipole moment mu (Debye): 1.9248
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.1162
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1023.3611
Zero-point vibrational energy (Hartree): 0.078615
Internal energy at 0 K (Hartree): -468.810591
Internal energy at 298.15 K (Hartree): -468.803534
Enthalpy at 298.15 K (Hartree): -468.802589
Free energy at 298.15 K (Hartree): -468.842754
Heat capacity at 298.15 K (cal/mol K): 25.611
Atomization energy at 0 K (kcal/mol): -1281.337609987
Atomization energy at 298.15 K (kcal/mol): -1287.574421938
Atomization enthalpy at 298.15 K (kcal/mol): -1294.091730412
Atomization free energy at 298.15 K (kcal/mol): -1197.88330555