Molecule SMILES: Cn1c(=O)c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 2.54779, 1.89619, 1.09455
Dipole moment mu (Debye): 2.8077
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1004.193
Zero-point vibrational energy (Hartree): 0.089544
Internal energy at 0 K (Hartree): -486.060344
Internal energy at 298.15 K (Hartree): -486.052591
Enthalpy at 298.15 K (Hartree): -486.051647
Free energy at 298.15 K (Hartree): -486.093114
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1289.113074006
Atomization energy at 298.15 K (kcal/mol): -1295.801064928
Atomization enthalpy at 298.15 K (kcal/mol): -1302.911996916
Atomization free energy at 298.15 K (kcal/mol): -1199.046079727