Molecule SMILES: C(=O)n1c(=O)[nH]c(n1)N
Rotational constants A, B, C (GHz): 2.6773, 1.48155, 0.95518
Dipole moment mu (Debye): 6.2659
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1120.8016
Zero-point vibrational energy (Hartree): 0.09074
Internal energy at 0 K (Hartree): -486.126612
Internal energy at 298.15 K (Hartree): -486.118871
Enthalpy at 298.15 K (Hartree): -486.117927
Free energy at 298.15 K (Hartree): -486.158994
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1330.696840418
Atomization energy at 298.15 K (kcal/mol): -1337.392361448
Atomization enthalpy at 298.15 K (kcal/mol): -1344.503293436
Atomization free energy at 298.15 K (kcal/mol): -1240.386372647