Molecule SMILES: c1c(=O)[nH]nnc(=O)n1
Rotational constants A, B, C (GHz): 3.14973, 1.60176, 1.23652
Dipole moment mu (Debye): 2.4902
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.1137
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 928.1293
Zero-point vibrational energy (Hartree): 0.065952
Internal energy at 0 K (Hartree): -484.842697
Internal energy at 298.15 K (Hartree): -484.835776
Enthalpy at 298.15 K (Hartree): -484.834832
Free energy at 298.15 K (Hartree): -484.874415
Heat capacity at 298.15 K (cal/mol K): 25.041
Atomization energy at 0 K (kcal/mol): -1152.880242597
Atomization energy at 298.15 K (kcal/mol): -1158.313215519
Atomization enthalpy at 298.15 K (kcal/mol): -1164.238155497
Atomization free energy at 298.15 K (kcal/mol): -1075.524070622