Molecule SMILES: C(=O)n1c(n[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.37844, 1.85607, 1.04595
Dipole moment mu (Debye): 5.4221
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1033.0992
Zero-point vibrational energy (Hartree): 0.090255
Internal energy at 0 K (Hartree): -486.115637
Internal energy at 298.15 K (Hartree): -486.107635
Enthalpy at 298.15 K (Hartree): -486.106691
Free energy at 298.15 K (Hartree): -486.148379
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1323.809929143
Atomization energy at 298.15 K (kcal/mol): -1330.341670324
Atomization enthalpy at 298.15 K (kcal/mol): -1337.452602312
Atomization free energy at 298.15 K (kcal/mol): -1233.725364612