Molecule SMILES: c1(c(=O)[nH]c(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.28659, 1.46848, 1.01563
Dipole moment mu (Debye): 2.5708
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1057.6819
Zero-point vibrational energy (Hartree): 0.091937
Internal energy at 0 K (Hartree): -486.138849
Internal energy at 298.15 K (Hartree): -486.131381
Enthalpy at 298.15 K (Hartree): -486.130436
Free energy at 298.15 K (Hartree): -486.170727
Heat capacity at 298.15 K (cal/mol K): 28.428
Atomization energy at 0 K (kcal/mol): -1338.375668051
Atomization energy at 298.15 K (kcal/mol): -1345.242499038
Atomization enthalpy at 298.15 K (kcal/mol): -1352.352803517
Atomization free energy at 298.15 K (kcal/mol): -1247.748935744