Molecule SMILES: c1c(nco1)C(=O)N
Rotational constants A, B, C (GHz): 5.25966, 1.61943, 1.2382
Dipole moment mu (Debye): 2.7114
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 880.8911
Zero-point vibrational energy (Hartree): 0.085618
Internal energy at 0 K (Hartree): -414.725688
Internal energy at 298.15 K (Hartree): -414.718937
Enthalpy at 298.15 K (Hartree): -414.717992
Free energy at 298.15 K (Hartree): -414.756946
Heat capacity at 298.15 K (cal/mol K): 24.212
Atomization energy at 0 K (kcal/mol): -1280.512435652
Atomization energy at 298.15 K (kcal/mol): -1286.941265357
Atomization enthalpy at 298.15 K (kcal/mol): -1293.45920134
Atomization free energy at 298.15 K (kcal/mol): -1199.239980008