Molecule SMILES: Cn1c(=O)[nH]nnc1=O
Rotational constants A, B, C (GHz): 2.41912, 2.05032, 1.11753
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 979.9709
Zero-point vibrational energy (Hartree): 0.089977
Internal energy at 0 K (Hartree): -486.093468
Internal energy at 298.15 K (Hartree): -486.085683
Enthalpy at 298.15 K (Hartree): -486.084739
Free energy at 298.15 K (Hartree): -486.126867
Heat capacity at 298.15 K (cal/mol K): 27.191
Atomization energy at 0 K (kcal/mol): -1309.898682122
Atomization energy at 298.15 K (kcal/mol): -1316.566592756
Atomization enthalpy at 298.15 K (kcal/mol): -1323.677524744
Atomization free energy at 298.15 K (kcal/mol): -1220.226391004