Molecule SMILES: c1nc(=O)c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 2.63783, 1.88177, 1.26
Dipole moment mu (Debye): 3.2642
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.1175
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 908.7223
Zero-point vibrational energy (Hartree): 0.06593
Internal energy at 0 K (Hartree): -484.83838
Internal energy at 298.15 K (Hartree): -484.83138
Enthalpy at 298.15 K (Hartree): -484.830436
Free energy at 298.15 K (Hartree): -484.870238
Heat capacity at 298.15 K (cal/mol K): 25.025
Atomization energy at 0 K (kcal/mol): -1150.171286244
Atomization energy at 298.15 K (kcal/mol): -1155.554685955
Atomization enthalpy at 298.15 K (kcal/mol): -1161.479625933
Atomization free energy at 298.15 K (kcal/mol): -1072.902965529