Molecule SMILES: c1n[nH]c(=O)n1C(=O)N
Rotational constants A, B, C (GHz): 2.94946, 1.58222, 1.06276
Dipole moment mu (Debye): 4.8343
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1031.145
Zero-point vibrational energy (Hartree): 0.091036
Internal energy at 0 K (Hartree): -486.130351
Internal energy at 298.15 K (Hartree): -486.12265
Enthalpy at 298.15 K (Hartree): -486.121706
Free energy at 298.15 K (Hartree): -486.163092
Heat capacity at 298.15 K (cal/mol K): 28.017
Atomization energy at 0 K (kcal/mol): -1333.043096569
Atomization energy at 298.15 K (kcal/mol): -1339.763717959
Atomization enthalpy at 298.15 K (kcal/mol): -1346.874649947
Atomization free energy at 298.15 K (kcal/mol): -1242.957904529