Molecule SMILES: c1[nH]c(=O)n(n1)C(=O)N
Rotational constants A, B, C (GHz): 2.93473, 1.65864, 1.05986
Dipole moment mu (Debye): 6.0451
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1022.78
Zero-point vibrational energy (Hartree): 0.090625
Internal energy at 0 K (Hartree): -486.139859
Internal energy at 298.15 K (Hartree): -486.131917
Enthalpy at 298.15 K (Hartree): -486.130973
Free energy at 298.15 K (Hartree): -486.172998
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1339.009452141
Atomization energy at 298.15 K (kcal/mol): -1345.578843862
Atomization enthalpy at 298.15 K (kcal/mol): -1352.68977585
Atomization free energy at 298.15 K (kcal/mol): -1249.174008683